5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide

C23H31N5O — CID 95806215

IUPAC5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H]2CCCN(Cc3ccc4c(c3)CCCN4C)CC2)cn1
InChIInChI=1S/C23H31N5O/c1-17-14-25-21(15-24-17)23(29)26-20-6-4-11-28(12-9-20)16-18-7-8-22-19(13-18)5-3-10-27(22)2/h7-8,13-15,20H,3-6,9-12,16H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyOSQKXMKQIVUYEZ-FQEVSTJZSA-N
MW393.54 g/mol
LogP2.95
Rot. Bonds4

About 5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide

5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide (PubChem CID 95806215) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide
PubChem CID95806215
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H]2CCCN(Cc3ccc4c(c3)CCCN4C)CC2)cn1
InChIInChI=1S/C23H31N5O/c1-17-14-25-21(15-24-17)23(29)26-20-6-4-11-28(12-9-20)16-18-7-8-22-19(13-18)5-3-10-27(22)2/h7-8,13-15,20H,3-6,9-12,16H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyOSQKXMKQIVUYEZ-FQEVSTJZSA-N
XLogP2.95
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide (CID 95806215) is 5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide is Cc1cnc(C(=O)N[C@H]2CCCN(Cc3ccc4c(c3)CCCN4C)CC2)cn1.
What is the InChIKey of 5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide?
The InChIKey is OSQKXMKQIVUYEZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31N5O/c1-17-14-25-21(15-24-17)23(29)26-20-6-4-11-28(12-9-20)16-18-7-8-22-19(13-18)5-3-10-27(22)2/h7-8,13-15,20H,3-6,9-12,16H2,1-2H3,(H,26,29)/t20-/m0/s1.
What are the key properties of 5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide?
5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide has a molecular weight of 393.54 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(4S)-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]azepan-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 95806215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).