(2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide

C27H33N3O2 — CID 167025270

IUPAC(2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCNC(=O)c1ccc2c(c1)[C@@H](C1CC1Cc1cccc(C)n1)[C@H](C)[C@@H](C1CC1)N2C(C)=O
InChIInChI=1S/C27H33N3O2/c1-15-6-5-7-21(29-15)12-20-14-22(20)25-16(2)26(18-8-9-18)30(17(3)31)24-11-10-19(13-23(24)25)27(32)28-4/h5-7,10-11,13,16,18,20,22,25-26H,8-9,12,14H2,1-4H3,(H,28,32)/t16-,20?,22?,25+,26-/m0/s1
InChIKeyASMJHMRWQIBTFO-VFFXMNSJSA-N
MW431.58 g/mol
LogP4.49
Rot. Bonds5

About (2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide

(2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 167025270) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is (2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID167025270
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name(2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCNC(=O)c1ccc2c(c1)[C@@H](C1CC1Cc1cccc(C)n1)[C@H](C)[C@@H](C1CC1)N2C(C)=O
InChIInChI=1S/C27H33N3O2/c1-15-6-5-7-21(29-15)12-20-14-22(20)25-16(2)26(18-8-9-18)30(17(3)31)24-11-10-19(13-23(24)25)27(32)28-4/h5-7,10-11,13,16,18,20,22,25-26H,8-9,12,14H2,1-4H3,(H,28,32)/t16-,20?,22?,25+,26-/m0/s1
InChIKeyASMJHMRWQIBTFO-VFFXMNSJSA-N
XLogP4.49
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of (2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 167025270) is (2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide is CNC(=O)c1ccc2c(c1)[C@@H](C1CC1Cc1cccc(C)n1)[C@H](C)[C@@H](C1CC1)N2C(C)=O.
What is the InChIKey of (2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is ASMJHMRWQIBTFO-VFFXMNSJSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-15-6-5-7-21(29-15)12-20-14-22(20)25-16(2)26(18-8-9-18)30(17(3)31)24-11-10-19(13-23(24)25)27(32)28-4/h5-7,10-11,13,16,18,20,22,25-26H,8-9,12,14H2,1-4H3,(H,28,32)/t16-,20?,22?,25+,26-/m0/s1.
What are the key properties of (2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
(2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-acetyl-2-cyclopropyl-N,3-dimethyl-4-[2-[(6-methyl-2-pyridinyl)methyl]cyclopropyl]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 167025270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).