7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C33H43N5O3 — CID 178089010

IUPAC7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)Nc1ccc2cc(CCOC3CCCCO3)c(CCC3CCC(n4ccc5c(=O)[nH]cnc54)C3)cc2n1
InChIInChI=1S/C33H43N5O3/c1-33(2,3)37-29-12-10-25-19-24(14-17-41-30-6-4-5-16-40-30)23(20-28(25)36-29)9-7-22-8-11-26(18-22)38-15-13-27-31(38)34-21-35-32(27)39/h10,12-13,15,19-22,26,30H,4-9,11,14,16-18H2,1-3H3,(H,36,37)(H,34,35,39)
InChIKeyOBLLPCCYZPLNHF-UHFFFAOYSA-N
MW557.74 g/mol
LogP6.54
Rot. Bonds9

About 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 178089010) has the molecular formula C33H43N5O3 and a molecular weight of 557.74 g/mol. Its IUPAC name is 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID178089010
Molecular FormulaC33H43N5O3
Molecular Weight557.74 g/mol
Exact Mass557.34
IUPAC Name7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)Nc1ccc2cc(CCOC3CCCCO3)c(CCC3CCC(n4ccc5c(=O)[nH]cnc54)C3)cc2n1
InChIInChI=1S/C33H43N5O3/c1-33(2,3)37-29-12-10-25-19-24(14-17-41-30-6-4-5-16-40-30)23(20-28(25)36-29)9-7-22-8-11-26(18-22)38-15-13-27-31(38)34-21-35-32(27)39/h10,12-13,15,19-22,26,30H,4-9,11,14,16-18H2,1-3H3,(H,36,37)(H,34,35,39)
InChIKeyOBLLPCCYZPLNHF-UHFFFAOYSA-N
XLogP6.54
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 178089010) is 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is CC(C)(C)Nc1ccc2cc(CCOC3CCCCO3)c(CCC3CCC(n4ccc5c(=O)[nH]cnc54)C3)cc2n1.
What is the InChIKey of 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is OBLLPCCYZPLNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O3/c1-33(2,3)37-29-12-10-25-19-24(14-17-41-30-6-4-5-16-40-30)23(20-28(25)36-29)9-7-22-8-11-26(18-22)38-15-13-27-31(38)34-21-35-32(27)39/h10,12-13,15,19-22,26,30H,4-9,11,14,16-18H2,1-3H3,(H,36,37)(H,34,35,39).
What are the key properties of 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 557.74 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-[2-(tert-butylamino)-6-[2-(oxan-2-yloxy)ethyl]quinolin-7-yl]ethyl]cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178089010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).