ethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate

C30H27N7O3 — CID 137394248

IUPACethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccc3nc(-c4c(N[C@@H](C)c5ccccn5)c5ccccc5[nH]c4=O)[nH]c3c2)cn1
InChIInChI=1S/C30H27N7O3/c1-3-40-26(38)17-37-16-20(15-32-37)19-11-12-24-25(14-19)35-29(34-24)27-28(33-18(2)22-9-6-7-13-31-22)21-8-4-5-10-23(21)36-30(27)39/h4-16,18H,3,17H2,1-2H3,(H,34,35)(H2,33,36,39)/t18-/m0/s1
InChIKeyMRDSQZFCEDZRJV-SFHVURJKSA-N
MW533.59 g/mol
LogP5.07
Rot. Bonds8

About ethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate

ethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate (PubChem CID 137394248) has the molecular formula C30H27N7O3 and a molecular weight of 533.59 g/mol. Its IUPAC name is ethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate
PubChem CID137394248
Molecular FormulaC30H27N7O3
Molecular Weight533.59 g/mol
Exact Mass533.22
IUPAC Nameethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccc3nc(-c4c(N[C@@H](C)c5ccccn5)c5ccccc5[nH]c4=O)[nH]c3c2)cn1
InChIInChI=1S/C30H27N7O3/c1-3-40-26(38)17-37-16-20(15-32-37)19-11-12-24-25(14-19)35-29(34-24)27-28(33-18(2)22-9-6-7-13-31-22)21-8-4-5-10-23(21)36-30(27)39/h4-16,18H,3,17H2,1-2H3,(H,34,35)(H2,33,36,39)/t18-/m0/s1
InChIKeyMRDSQZFCEDZRJV-SFHVURJKSA-N
XLogP5.07
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate (CID 137394248) is ethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2ccc3nc(-c4c(N[C@@H](C)c5ccccn5)c5ccccc5[nH]c4=O)[nH]c3c2)cn1.
What is the InChIKey of ethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate?
The InChIKey is MRDSQZFCEDZRJV-SFHVURJKSA-N. The full InChI is InChI=1S/C30H27N7O3/c1-3-40-26(38)17-37-16-20(15-32-37)19-11-12-24-25(14-19)35-29(34-24)27-28(33-18(2)22-9-6-7-13-31-22)21-8-4-5-10-23(21)36-30(27)39/h4-16,18H,3,17H2,1-2H3,(H,34,35)(H2,33,36,39)/t18-/m0/s1.
What are the key properties of ethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate?
ethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate has a molecular weight of 533.59 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 137394248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).