tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde

C66H71N11O10 — CID 157265926

IUPACtert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde
SMILESCc1cc(=O)n(CC2OCCO2)c2cc(-n3ccnc3)ccc12.Cc1cc(=O)n(CC=O)c2cc(-n3ccnc3)ccc12.Cc1cc(=O)n(CCN2CCC(N(Cc3ccc4c(c3)OCCO4)C(=O)OC(C)(C)C)CC2)c2cc(-n3ccnc3)ccc12
InChIInChI=1S/C34H41N5O5.C17H17N3O3.C15H13N3O2/c1-24-19-32(40)38(29-21-27(6-7-28(24)29)37-14-11-35-23-37)16-15-36-12-9-26(10-13-36)39(33(41)44-34(2,3)4)22-25-5-8-30-31(20-25)43-18-17-42-30;1-12-8-16(21)20(10-17-22-6-7-23-17)15-9-13(2-3-14(12)15)19-5-4-18-11-19;1-11-8-15(20)18(6-7-19)14-9-12(2-3-13(11)14)17-5-4-16-10-17/h5-8,11,14,19-21,23,26H,9-10,12-13,15-18,22H2,1-4H3;2-5,8-9,11,17H,6-7,10H2,1H3;2-5,7-10H,6H2,1H3
InChIKeyAXZLVNUZUFYXHL-UHFFFAOYSA-N
MW1178.36 g/mol
LogP8.73
Rot. Bonds13

About tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde (PubChem CID 157265926) has the molecular formula C66H71N11O10 and a molecular weight of 1178.36 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde.

Molecular Properties

Compound Nametert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde
PubChem CID157265926
Molecular FormulaC66H71N11O10
Molecular Weight1178.36 g/mol
Exact Mass1177.54
IUPAC Nametert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde
SMILESCc1cc(=O)n(CC2OCCO2)c2cc(-n3ccnc3)ccc12.Cc1cc(=O)n(CC=O)c2cc(-n3ccnc3)ccc12.Cc1cc(=O)n(CCN2CCC(N(Cc3ccc4c(c3)OCCO4)C(=O)OC(C)(C)C)CC2)c2cc(-n3ccnc3)ccc12
InChIInChI=1S/C34H41N5O5.C17H17N3O3.C15H13N3O2/c1-24-19-32(40)38(29-21-27(6-7-28(24)29)37-14-11-35-23-37)16-15-36-12-9-26(10-13-36)39(33(41)44-34(2,3)4)22-25-5-8-30-31(20-25)43-18-17-42-30;1-12-8-16(21)20(10-17-22-6-7-23-17)15-9-13(2-3-14(12)15)19-5-4-18-11-19;1-11-8-15(20)18(6-7-19)14-9-12(2-3-13(11)14)17-5-4-16-10-17/h5-8,11,14,19-21,23,26H,9-10,12-13,15-18,22H2,1-4H3;2-5,8-9,11,17H,6-7,10H2,1H3;2-5,7-10H,6H2,1H3
InChIKeyAXZLVNUZUFYXHL-UHFFFAOYSA-N
XLogP8.73
TPSA206.23 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.36
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde with MolForge

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Related Compounds

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-formyl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 88586894
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)pyrido[2,3-b]pyrazin-2-one;2-(2-oxopyrido[2,3-b]pyrazin-1-yl)acetaldehyde
CID 161276124
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[7-(dimethylaminooxymethyl)-4-methyl-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate
CID 88867624
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 59398018
butyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-4-methyl-2-oxoquinoline-7-carboxylate
CID 59398232
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(4-methyl-2-oxo-7-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 59397890
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-4-pyridin-2-ylquinolin-1-yl)acetaldehyde
CID 160893946
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(2-oxo-1,8-naphthyridin-1-yl)acetaldehyde
CID 158676727
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 59398272
tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-[7-methyl-4-(methylcarbamoyl)-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate;N,7-dimethyl-2-oxo-1-(2-oxoethyl)quinoline-4-carboxamide
CID 158294614
3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid
CID 67538322
methyl 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate;methyl 1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methyl-2-oxoquinoline-4-carboxylate
CID 159500581

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde?
The IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde (CID 157265926) is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde.
What is the SMILES notation for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde?
The canonical SMILES for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde is Cc1cc(=O)n(CC2OCCO2)c2cc(-n3ccnc3)ccc12.Cc1cc(=O)n(CC=O)c2cc(-n3ccnc3)ccc12.Cc1cc(=O)n(CCN2CCC(N(Cc3ccc4c(c3)OCCO4)C(=O)OC(C)(C)C)CC2)c2cc(-n3ccnc3)ccc12.
What is the InChIKey of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde?
The InChIKey is AXZLVNUZUFYXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O5.C17H17N3O3.C15H13N3O2/c1-24-19-32(40)38(29-21-27(6-7-28(24)29)37-14-11-35-23-37)16-15-36-12-9-26(10-13-36)39(33(41)44-34(2,3)4)22-25-5-8-30-31(20-25)43-18-17-42-30;1-12-8-16(21)20(10-17-22-6-7-23-17)15-9-13(2-3-14(12)15)19-5-4-18-11-19;1-11-8-15(20)18(6-7-19)14-9-12(2-3-13(11)14)17-5-4-16-10-17/h5-8,11,14,19-21,23,26H,9-10,12-13,15-18,22H2,1-4H3;2-5,8-9,11,17H,6-7,10H2,1H3;2-5,7-10H,6H2,1H3.
What are the key properties of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde?
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde has a molecular weight of 1178.36 g/mol, XLogP of 8.73, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate;1-(1,3-dioxolan-2-ylmethyl)-7-imidazol-1-yl-4-methylquinolin-2-one;2-(7-imidazol-1-yl-4-methyl-2-oxoquinolin-1-yl)acetaldehyde is sourced from PubChem (CID 157265926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).