(3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile

C28H39N7O2 — CID 145105840

IUPAC(3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1C[C@@H](C)Cc2cc(/C(=C/NC)CN)c(C#N)cc21
InChIInChI=1S/C28H39N7O2/c1-18-10-20-11-24(22(14-30)15-32-3)21(13-29)12-27(20)35(16-18)28(31)25-17-34(19(2)36)7-4-26(25)33-23-5-8-37-9-6-23/h11-12,15,18,23,31-33H,4-10,14,16-17,30H2,1-3H3/b22-15+,31-28+/t18-/m0/s1
InChIKeyKCQSZUVWGNHZGU-GJYVWCJLSA-N
MW505.67 g/mol
LogP2.33
Rot. Bonds6

About (3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile

(3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile (PubChem CID 145105840) has the molecular formula C28H39N7O2 and a molecular weight of 505.67 g/mol. Its IUPAC name is (3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile
PubChem CID145105840
Molecular FormulaC28H39N7O2
Molecular Weight505.67 g/mol
Exact Mass505.32
IUPAC Name(3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1C[C@@H](C)Cc2cc(/C(=C/NC)CN)c(C#N)cc21
InChIInChI=1S/C28H39N7O2/c1-18-10-20-11-24(22(14-30)15-32-3)21(13-29)12-27(20)35(16-18)28(31)25-17-34(19(2)36)7-4-26(25)33-23-5-8-37-9-6-23/h11-12,15,18,23,31-33H,4-10,14,16-17,30H2,1-3H3/b22-15+,31-28+/t18-/m0/s1
InChIKeyKCQSZUVWGNHZGU-GJYVWCJLSA-N
XLogP2.33
TPSA130.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile
CID 147225706
(2S)-4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
CID 145091719
4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
CID 145090679
4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
CID 139398242
[(Z)-2-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide
CID 154690281
5-[7-cyano-6-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139398574
1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 176986009
1-[5-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091155
5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
CID 139398769
5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145090327
1-[1-acetyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-5-carbonitrile
CID 145091853
1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398898

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile?
The IUPAC name of (3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile (CID 145105840) is (3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile.
What is the SMILES notation for (3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile?
The canonical SMILES for (3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1C[C@@H](C)Cc2cc(/C(=C/NC)CN)c(C#N)cc21.
What is the InChIKey of (3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile?
The InChIKey is KCQSZUVWGNHZGU-GJYVWCJLSA-N. The full InChI is InChI=1S/C28H39N7O2/c1-18-10-20-11-24(22(14-30)15-32-3)21(13-29)12-27(20)35(16-18)28(31)25-17-34(19(2)36)7-4-26(25)33-23-5-8-37-9-6-23/h11-12,15,18,23,31-33H,4-10,14,16-17,30H2,1-3H3/b22-15+,31-28+/t18-/m0/s1.
What are the key properties of (3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile?
(3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile has a molecular weight of 505.67 g/mol, XLogP of 2.33, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-3-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile is sourced from PubChem (CID 145105840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).