[(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone

C26H31ClN4O2 — CID 162643927

IUPAC[(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccccc1N1CCN(C(=O)N2C[C@@H](C(=O)N3CCCC3)Cc3cc(Cl)ccc32)CC1
InChIInChI=1S/C26H31ClN4O2/c1-19-6-2-3-7-23(19)28-12-14-30(15-13-28)26(33)31-18-21(25(32)29-10-4-5-11-29)16-20-17-22(27)8-9-24(20)31/h2-3,6-9,17,21H,4-5,10-16,18H2,1H3/t21-/m0/s1
InChIKeyWHFQNYFSMHRFHY-NRFANRHFSA-N
MW467.01 g/mol
LogP4.19
Rot. Bonds2

About [(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone

[(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 162643927) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is [(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID162643927
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC Name[(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccccc1N1CCN(C(=O)N2C[C@@H](C(=O)N3CCCC3)Cc3cc(Cl)ccc32)CC1
InChIInChI=1S/C26H31ClN4O2/c1-19-6-2-3-7-23(19)28-12-14-30(15-13-28)26(33)31-18-21(25(32)29-10-4-5-11-29)16-20-17-22(27)8-9-24(20)31/h2-3,6-9,17,21H,4-5,10-16,18H2,1H3/t21-/m0/s1
InChIKeyWHFQNYFSMHRFHY-NRFANRHFSA-N
XLogP4.19
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone (CID 162643927) is [(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone is Cc1ccccc1N1CCN(C(=O)N2C[C@@H](C(=O)N3CCCC3)Cc3cc(Cl)ccc32)CC1.
What is the InChIKey of [(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is WHFQNYFSMHRFHY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-19-6-2-3-7-23(19)28-12-14-30(15-13-28)26(33)31-18-21(25(32)29-10-4-5-11-29)16-20-17-22(27)8-9-24(20)31/h2-3,6-9,17,21H,4-5,10-16,18H2,1H3/t21-/m0/s1.
What are the key properties of [(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone?
[(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 467.01 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-chloro-1-[4-(2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 162643927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).