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

C29H37N5O3 — CID 70906635

IUPAC2-(butylamino)-4-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide
SMILESCCCCNc1cc(C(=O)NC2CC3CCCN(c4ccc(C(=O)C5CC5)cn4)C3C2)ccc1C(N)=O
InChIInChI=1S/C29H37N5O3/c1-2-3-12-31-24-15-20(8-10-23(24)28(30)36)29(37)33-22-14-19-5-4-13-34(25(19)16-22)26-11-9-21(17-32-26)27(35)18-6-7-18/h8-11,15,17-19,22,25,31H,2-7,12-14,16H2,1H3,(H2,30,36)(H,33,37)
InChIKeyOYBBUPHTUPUJOV-UHFFFAOYSA-N
MW503.65 g/mol
LogP4.16
Rot. Bonds10

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

2-(butylamino)-4-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide (PubChem CID 70906635) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-(butylamino)-4-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide
PubChem CID70906635
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name2-(butylamino)-4-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide
SMILESCCCCNc1cc(C(=O)NC2CC3CCCN(c4ccc(C(=O)C5CC5)cn4)C3C2)ccc1C(N)=O
InChIInChI=1S/C29H37N5O3/c1-2-3-12-31-24-15-20(8-10-23(24)28(30)36)29(37)33-22-14-19-5-4-13-34(25(19)16-22)26-11-9-21(17-32-26)27(35)18-6-7-18/h8-11,15,17-19,22,25,31H,2-7,12-14,16H2,1H3,(H2,30,36)(H,33,37)
InChIKeyOYBBUPHTUPUJOV-UHFFFAOYSA-N
XLogP4.16
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(butylamino)-4-N-[1-[5-(cyclopropanecarbonyl)-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-(butylamino)-4-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 2-(butylamino)-4-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide (CID 70906635) is 2-(butylamino)-4-N-[1-[5-(cyclopropanecarbonyl)-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-(butylamino)-4-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 2-(butylamino)-4-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide is CCCCNc1cc(C(=O)NC2CC3CCCN(c4ccc(C(=O)C5CC5)cn4)C3C2)ccc1C(N)=O.
What is the InChIKey of 2-(butylamino)-4-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide?
The InChIKey is OYBBUPHTUPUJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-2-3-12-31-24-15-20(8-10-23(24)28(30)36)29(37)33-22-14-19-5-4-13-34(25(19)16-22)26-11-9-21(17-32-26)27(35)18-6-7-18/h8-11,15,17-19,22,25,31H,2-7,12-14,16H2,1H3,(H2,30,36)(H,33,37).
What are the key properties of 2-(butylamino)-4-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide?
2-(butylamino)-4-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide has a molecular weight of 503.65 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-N-[1-[5-(cyclopropanecarbonyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 70906635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).