3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine

C31H38Cl2N4 — CID 139442838

IUPAC3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine
SMILESClc1cnc2ccc(CC3CCCCCCCCC(Nc4cnc5[nH]cc(Cl)c5c4)CCCC3)cc2c1
InChIInChI=1S/C31H38Cl2N4/c32-25-17-24-16-23(13-14-30(24)34-19-25)15-22-9-5-3-1-2-4-6-11-26(12-8-7-10-22)37-27-18-28-29(33)21-36-31(28)35-20-27/h13-14,16-22,26,37H,1-12,15H2,(H,35,36)
InChIKeyADGGFANYZQADEX-UHFFFAOYSA-N
MW537.58 g/mol
LogP9.75
Rot. Bonds4

About 3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine

3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine (PubChem CID 139442838) has the molecular formula C31H38Cl2N4 and a molecular weight of 537.58 g/mol. Its IUPAC name is 3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine.

Molecular Properties

Compound Name3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine
PubChem CID139442838
Molecular FormulaC31H38Cl2N4
Molecular Weight537.58 g/mol
Exact Mass536.25
IUPAC Name3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine
SMILESClc1cnc2ccc(CC3CCCCCCCCC(Nc4cnc5[nH]cc(Cl)c5c4)CCCC3)cc2c1
InChIInChI=1S/C31H38Cl2N4/c32-25-17-24-16-23(13-14-30(24)34-19-25)15-22-9-5-3-1-2-4-6-11-26(12-8-7-10-22)37-27-18-28-29(33)21-36-31(28)35-20-27/h13-14,16-22,26,37H,1-12,15H2,(H,35,36)
InChIKeyADGGFANYZQADEX-UHFFFAOYSA-N
XLogP9.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine with MolForge

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Related Compounds

3-chloro-6-(piperidin-4-ylmethyl)-1H-indole
CID 84803651
3-methyl-6-(piperidin-4-ylmethyl)quinoline
CID 116997415
5-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;hydrochloride
CID 175168290
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-6-[(3-chloroquinolin-6-yl)methyl]-3H-pyrrolo[3,4-c]pyridin-1-amine
CID 149285879
3-methyl-6-(piperidin-3-ylmethyl)quinoline
CID 116997414
6-chloro-N-cyclooctyl-5-methylpyridin-3-amine
CID 114049267
6-(azepan-4-ylmethyl)quinoline
CID 155906957
4-[(3,4-dichlorophenyl)methyl]azepane
CID 83261164
2-(3-chloroquinolin-6-yl)acetohydrazide
CID 134178519
3,5-dichloro-N-cyclooctylpyridin-2-amine
CID 28517961
7-chloro-4-(cyclohexylmethyl)quinoline
CID 122374976
4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 162449994

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine?
The IUPAC name of 3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine (CID 139442838) is 3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine.
What is the SMILES notation for 3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine?
The canonical SMILES for 3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine is Clc1cnc2ccc(CC3CCCCCCCCC(Nc4cnc5[nH]cc(Cl)c5c4)CCCC3)cc2c1.
What is the InChIKey of 3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine?
The InChIKey is ADGGFANYZQADEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N4/c32-25-17-24-16-23(13-14-30(24)34-19-25)15-22-9-5-3-1-2-4-6-11-26(12-8-7-10-22)37-27-18-28-29(33)21-36-31(28)35-20-27/h13-14,16-22,26,37H,1-12,15H2,(H,35,36).
What are the key properties of 3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine?
3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine has a molecular weight of 537.58 g/mol, XLogP of 9.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[6-[(3-chloroquinolin-6-yl)methyl]cyclotetradecyl]-1H-pyrrolo[2,3-b]pyridin-5-amine is sourced from PubChem (CID 139442838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).