tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen

C26H40N4O3 — CID 143798815

IUPACtert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen
SMILESCc1ccc2c(c1)c1c(n2CCC(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)CCN(C)C1.[H][H]
InChIInChI=1S/C26H38N4O3.H2/c1-18-6-7-22-20(16-18)21-17-28(5)12-10-23(21)30(22)15-11-24(31)29-13-8-19(9-14-29)27-25(32)33-26(2,3)4;/h6-7,16,19H,8-15,17H2,1-5H3,(H,27,32);1H
InChIKeyLRUFWNFZQJVAGN-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.09
Rot. Bonds4

About tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen

tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen (PubChem CID 143798815) has the molecular formula C26H40N4O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen
PubChem CID143798815
Molecular FormulaC26H40N4O3
Molecular Weight456.63 g/mol
Exact Mass456.31
IUPAC Nametert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen
SMILESCc1ccc2c(c1)c1c(n2CCC(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)CCN(C)C1.[H][H]
InChIInChI=1S/C26H38N4O3.H2/c1-18-6-7-22-20(16-18)21-17-28(5)12-10-23(21)30(22)15-11-24(31)29-13-8-19(9-14-29)27-25(32)33-26(2,3)4;/h6-7,16,19H,8-15,17H2,1-5H3,(H,27,32);1H
InChIKeyLRUFWNFZQJVAGN-UHFFFAOYSA-N
XLogP4.09
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate
CID 59161660
tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 71695177
1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide
CID 59161634
tert-butyl N-(1-butanoylpiperidin-4-yl)carbamate
CID 52622771
tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane
CID 158497005
4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxobutanoic acid
CID 25250198
ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate
CID 58159547
tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate
CID 124703982
tert-butyl N-[1-[3-[3-(dimethylamino)-2-oxoquinoxalin-1-yl]propanoyl]piperidin-4-yl]carbamate
CID 91951145
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348
tert-butyl N-[1-(7-methylquinazolin-4-yl)piperidin-4-yl]carbamate
CID 143371287
N-tert-butyl-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanamide;methane
CID 162051484

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen (CID 143798815) is tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen is Cc1ccc2c(c1)c1c(n2CCC(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)CCN(C)C1.[H][H].
What is the InChIKey of tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen?
The InChIKey is LRUFWNFZQJVAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3.H2/c1-18-6-7-22-20(16-18)21-17-28(5)12-10-23(21)30(22)15-11-24(31)29-13-8-19(9-14-29)27-25(32)33-26(2,3)4;/h6-7,16,19H,8-15,17H2,1-5H3,(H,27,32);1H.
What are the key properties of tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen?
tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen has a molecular weight of 456.63 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoyl]piperidin-4-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 143798815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).