N-[4-(cyclooctatetraenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclononanecarboxamide

C25H29N3O — CID 123598674

IUPACN-[4-(cyclooctatetraenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclononanecarboxamide
SMILESO=C(Nc1cnc2[nH]ccc2c1C1=CC=CC=CC=C1)C1CCCCCCCC1
InChIInChI=1S/C25H29N3O/c29-25(20-14-10-4-1-2-5-11-15-20)28-22-18-27-24-21(16-17-26-24)23(22)19-12-8-6-3-7-9-13-19/h3,6-9,12-13,16-18,20H,1-2,4-5,10-11,14-15H2,(H,26,27)(H,28,29)
InChIKeyQTLWWTJQBNBFDP-UHFFFAOYSA-N
MW387.53 g/mol
LogP6.32
Rot. Bonds3

About N-[4-(cyclooctatetraenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclononanecarboxamide

N-[4-(cyclooctatetraenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclononanecarboxamide (PubChem CID 123598674) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[4-(cyclooctatetraenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclononanecarboxamide.

Molecular Properties

Compound NameN-[4-(cyclooctatetraenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclononanecarboxamide
PubChem CID123598674
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC NameN-[4-(cyclooctatetraenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclononanecarboxamide
SMILESO=C(Nc1cnc2[nH]ccc2c1C1=CC=CC=CC=C1)C1CCCCCCCC1
InChIInChI=1S/C25H29N3O/c29-25(20-14-10-4-1-2-5-11-15-20)28-22-18-27-24-21(16-17-26-24)23(22)19-12-8-6-3-7-9-13-19/h3,6-9,12-13,16-18,20H,1-2,4-5,10-11,14-15H2,(H,26,27)(H,28,29)
InChIKeyQTLWWTJQBNBFDP-UHFFFAOYSA-N
XLogP6.32
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-cyclononyl-1H-pyrrolo[2,3-b]pyridin-5-yl)cycloundecanecarboxamide
CID 149314243
4-(aminomethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide;dihydrobromide
CID 18998617
N-(4-cyclooctyl-1H-pyrazolo[3,4-b]pyridin-5-yl)cyclononanecarboxamide
CID 146616155
N-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetamide
CID 90287303
N-(3-amino-4-pyridinyl)cyclooctanecarboxamide
CID 65019463
N-quinolin-5-ylcyclohexanecarboxamide
CID 8873343
N-[2-(cyclopentanecarbonylamino)phenyl]cyclopentanecarboxamide
CID 837694
N-[4-(cyclodecapentaenyl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]cycloundecanecarboxamide
CID 155453112
N-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopentanecarboxamide
CID 155537883
4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
CID 57288382
N-(1H-pyrazol-5-yl)cyclooctanecarboxamide
CID 65023446
N-(1H-pyrazol-5-yl)cycloheptanecarboxamide
CID 60616368

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclooctatetraenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclononanecarboxamide?
The IUPAC name of N-[4-(cyclooctatetraenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclononanecarboxamide (CID 123598674) is N-[4-(cyclooctatetraenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclononanecarboxamide.
What is the SMILES notation for N-[4-(cyclooctatetraenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclononanecarboxamide?
The canonical SMILES for N-[4-(cyclooctatetraenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclononanecarboxamide is O=C(Nc1cnc2[nH]ccc2c1C1=CC=CC=CC=C1)C1CCCCCCCC1.
What is the InChIKey of N-[4-(cyclooctatetraenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclononanecarboxamide?
The InChIKey is QTLWWTJQBNBFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c29-25(20-14-10-4-1-2-5-11-15-20)28-22-18-27-24-21(16-17-26-24)23(22)19-12-8-6-3-7-9-13-19/h3,6-9,12-13,16-18,20H,1-2,4-5,10-11,14-15H2,(H,26,27)(H,28,29).
What are the key properties of N-[4-(cyclooctatetraenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclononanecarboxamide?
N-[4-(cyclooctatetraenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclononanecarboxamide has a molecular weight of 387.53 g/mol, XLogP of 6.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclooctatetraenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclononanecarboxamide is sourced from PubChem (CID 123598674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).