(4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C24H29N5O — CID 147024840

IUPAC(4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC/N=C/C(=CN)c1ccc2c(c1)[C@@H](C)CCN2c1cccc2c1N[C@H](C)CC(=O)N2
InChIInChI=1S/C24H29N5O/c1-15-9-10-29(21-8-7-17(12-19(15)21)18(13-25)14-26-3)22-6-4-5-20-24(22)27-16(2)11-23(30)28-20/h4-8,12-16,27H,9-11,25H2,1-3H3,(H,28,30)/b18-13?,26-14+/t15-,16+/m0/s1
InChIKeyHNWLYNHGTAPSBW-YSVCFMSJSA-N
MW403.53 g/mol
LogP4.47
Rot. Bonds3

About (4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 147024840) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is (4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID147024840
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name(4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC/N=C/C(=CN)c1ccc2c(c1)[C@@H](C)CCN2c1cccc2c1N[C@H](C)CC(=O)N2
InChIInChI=1S/C24H29N5O/c1-15-9-10-29(21-8-7-17(12-19(15)21)18(13-25)14-26-3)22-6-4-5-20-24(22)27-16(2)11-23(30)28-20/h4-8,12-16,27H,9-11,25H2,1-3H3,(H,28,30)/b18-13?,26-14+/t15-,16+/m0/s1
InChIKeyHNWLYNHGTAPSBW-YSVCFMSJSA-N
XLogP4.47
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 147024840) is (4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C/N=C/C(=CN)c1ccc2c(c1)[C@@H](C)CCN2c1cccc2c1N[C@H](C)CC(=O)N2.
What is the InChIKey of (4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is HNWLYNHGTAPSBW-YSVCFMSJSA-N. The full InChI is InChI=1S/C24H29N5O/c1-15-9-10-29(21-8-7-17(12-19(15)21)18(13-25)14-26-3)22-6-4-5-20-24(22)27-16(2)11-23(30)28-20/h4-8,12-16,27H,9-11,25H2,1-3H3,(H,28,30)/b18-13?,26-14+/t15-,16+/m0/s1.
What are the key properties of (4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 403.53 g/mol, XLogP of 4.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 147024840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).