tert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H36ClN5O4 — CID 170715530

IUPACtert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(CN(C)C)Oc1cc(NC(=O)Cc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc2)ncc1Cl
InChIInChI=1S/C27H36ClN5O4/c1-18(17-32(5)6)36-23-14-24(30-16-21(23)28)31-25(34)13-19-7-8-22(29-15-19)20-9-11-33(12-10-20)26(35)37-27(2,3)4/h7-9,14-16,18H,10-13,17H2,1-6H3,(H,30,31,34)
InChIKeySJQOTOJIPOLOMT-UHFFFAOYSA-N
MW530.07 g/mol
LogP4.66
Rot. Bonds8

About tert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170715530) has the molecular formula C27H36ClN5O4 and a molecular weight of 530.07 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170715530
Molecular FormulaC27H36ClN5O4
Molecular Weight530.07 g/mol
Exact Mass529.25
IUPAC Nametert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(CN(C)C)Oc1cc(NC(=O)Cc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc2)ncc1Cl
InChIInChI=1S/C27H36ClN5O4/c1-18(17-32(5)6)36-23-14-24(30-16-21(23)28)31-25(34)13-19-7-8-22(29-15-19)20-9-11-33(12-10-20)26(35)37-27(2,3)4/h7-9,14-16,18H,10-13,17H2,1-6H3,(H,30,31,34)
InChIKeySJQOTOJIPOLOMT-UHFFFAOYSA-N
XLogP4.66
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.07
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[5-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide
CID 170715500
tert-butyl 4-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170715592
tert-butyl 3-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]piperidine-1-carboxylate
CID 170715645
N-[5-chloro-4-(6,6-dimethylpiperidin-3-yl)oxy-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide
CID 170715577
tert-butyl 5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170715780
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171627326
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90326965
tert-butyl 4-[4-chloro-2-[(1R)-1-hydroxyethyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68519018
tert-butyl 4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170565077
tert-butyl 5-[5-[2-[(4-methoxy-5-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 170715565
tert-butyl 4-[2-chloro-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177301130
[5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate
CID 170715460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170715530) is tert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(CN(C)C)Oc1cc(NC(=O)Cc2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc2)ncc1Cl.
What is the InChIKey of tert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SJQOTOJIPOLOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O4/c1-18(17-32(5)6)36-23-14-24(30-16-21(23)28)31-25(34)13-19-7-8-22(29-15-19)20-9-11-33(12-10-20)26(35)37-27(2,3)4/h7-9,14-16,18H,10-13,17H2,1-6H3,(H,30,31,34).
What are the key properties of tert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 530.07 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170715530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).