2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide

C28H37N7O3 — CID 71019701

IUPAC2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(N2CCCC3CC(NC(=O)c4ccc(C(N)=O)c(NC5CCC(N)CC5)c4)CC32)nc1
InChIInChI=1S/C28H37N7O3/c29-19-5-7-20(8-6-19)33-23-13-17(3-9-22(23)27(31)37)28(38)34-21-12-16-2-1-11-35(24(16)14-21)25-10-4-18(15-32-25)26(30)36/h3-4,9-10,13,15-16,19-21,24,33H,1-2,5-8,11-12,14,29H2,(H2,30,36)(H2,31,37)(H,34,38)
InChIKeySWZYDWGRKSKICR-UHFFFAOYSA-N
MW519.65 g/mol
LogP2.14
Rot. Bonds7

About 2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide

2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide (PubChem CID 71019701) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide
PubChem CID71019701
Molecular FormulaC28H37N7O3
Molecular Weight519.65 g/mol
Exact Mass519.30
IUPAC Name2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(N2CCCC3CC(NC(=O)c4ccc(C(N)=O)c(NC5CCC(N)CC5)c4)CC32)nc1
InChIInChI=1S/C28H37N7O3/c29-19-5-7-20(8-6-19)33-23-13-17(3-9-22(23)27(31)37)28(38)34-21-12-16-2-1-11-35(24(16)14-21)25-10-4-18(15-32-25)26(30)36/h3-4,9-10,13,15-16,19-21,24,33H,1-2,5-8,11-12,14,29H2,(H2,30,36)(H2,31,37)(H,34,38)
InChIKeySWZYDWGRKSKICR-UHFFFAOYSA-N
XLogP2.14
TPSA169.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide (CID 71019701) is 2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide is NC(=O)c1ccc(N2CCCC3CC(NC(=O)c4ccc(C(N)=O)c(NC5CCC(N)CC5)c4)CC32)nc1.
What is the InChIKey of 2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide?
The InChIKey is SWZYDWGRKSKICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3/c29-19-5-7-20(8-6-19)33-23-13-17(3-9-22(23)27(31)37)28(38)34-21-12-16-2-1-11-35(24(16)14-21)25-10-4-18(15-32-25)26(30)36/h3-4,9-10,13,15-16,19-21,24,33H,1-2,5-8,11-12,14,29H2,(H2,30,36)(H2,31,37)(H,34,38).
What are the key properties of 2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide?
2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide has a molecular weight of 519.65 g/mol, XLogP of 2.14, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminocyclohexyl)amino]-4-N-[1-(5-carbamoyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 71019701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).