N-[4-[11-(3-aminopyrrolidin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-2-yl]-2-pyridinyl]cyclopentanecarboxamide

C29H35N5O — CID 175474511

IUPACN-[4-[11-(3-aminopyrrolidin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-2-yl]-2-pyridinyl]cyclopentanecarboxamide
SMILESNC1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCCC6)c5)cc24)CCCCC3)C1
InChIInChI=1S/C29H35N5O/c30-22-13-15-34(18-22)28-23-8-2-1-3-9-25(23)32-26-11-10-20(16-24(26)28)21-12-14-31-27(17-21)33-29(35)19-6-4-5-7-19/h10-12,14,16-17,19,22H,1-9,13,15,18,30H2,(H,31,33,35)
InChIKeyGXDOEZRSIKWODV-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.23
Rot. Bonds4

About N-[4-[11-(3-aminopyrrolidin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-2-yl]-2-pyridinyl]cyclopentanecarboxamide

N-[4-[11-(3-aminopyrrolidin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-2-yl]-2-pyridinyl]cyclopentanecarboxamide (PubChem CID 175474511) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[4-[11-(3-aminopyrrolidin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-2-yl]-2-pyridinyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[11-(3-aminopyrrolidin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-2-yl]-2-pyridinyl]cyclopentanecarboxamide
PubChem CID175474511
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
IUPAC NameN-[4-[11-(3-aminopyrrolidin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-2-yl]-2-pyridinyl]cyclopentanecarboxamide
SMILESNC1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCCC6)c5)cc24)CCCCC3)C1
InChIInChI=1S/C29H35N5O/c30-22-13-15-34(18-22)28-23-8-2-1-3-9-25(23)32-26-11-10-20(16-24(26)28)21-12-14-31-27(17-21)33-29(35)19-6-4-5-7-19/h10-12,14,16-17,19,22H,1-9,13,15,18,30H2,(H,31,33,35)
InChIKeyGXDOEZRSIKWODV-UHFFFAOYSA-N
XLogP5.23
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[11-(3-aminopyrrolidin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-2-yl]-2-pyridinyl]cyclopentanecarboxamide?
The IUPAC name of N-[4-[11-(3-aminopyrrolidin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-2-yl]-2-pyridinyl]cyclopentanecarboxamide (CID 175474511) is N-[4-[11-(3-aminopyrrolidin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-2-yl]-2-pyridinyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-[11-(3-aminopyrrolidin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-2-yl]-2-pyridinyl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-[11-(3-aminopyrrolidin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-2-yl]-2-pyridinyl]cyclopentanecarboxamide is NC1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CCCC6)c5)cc24)CCCCC3)C1.
What is the InChIKey of N-[4-[11-(3-aminopyrrolidin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-2-yl]-2-pyridinyl]cyclopentanecarboxamide?
The InChIKey is GXDOEZRSIKWODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O/c30-22-13-15-34(18-22)28-23-8-2-1-3-9-25(23)32-26-11-10-20(16-24(26)28)21-12-14-31-27(17-21)33-29(35)19-6-4-5-7-19/h10-12,14,16-17,19,22H,1-9,13,15,18,30H2,(H,31,33,35).
What are the key properties of N-[4-[11-(3-aminopyrrolidin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-2-yl]-2-pyridinyl]cyclopentanecarboxamide?
N-[4-[11-(3-aminopyrrolidin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-2-yl]-2-pyridinyl]cyclopentanecarboxamide has a molecular weight of 469.63 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[11-(3-aminopyrrolidin-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-2-yl]-2-pyridinyl]cyclopentanecarboxamide is sourced from PubChem (CID 175474511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).