N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C33H40ClN5O4 — CID 90082672

IUPACN-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCNC(C)C(=O)N[C@@H]1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccccc2N(C(=O)C2CCOCC2)[C@H]1C.Cl
InChIInChI=1S/C33H39N5O4.ClH/c1-20(34-3)31(39)36-30-21(2)38(32(40)23-14-16-42-17-15-23)29-11-7-6-10-28(29)37(33(30)41)19-26-24-8-4-5-9-27(24)35-18-25(26)22-12-13-22;/h4-11,18,20-23,30,34H,12-17,19H2,1-3H3,(H,36,39);1H/t20?,21-,30-;/m0./s1
InChIKeyCGMHUSFJEOENJD-HPASTNEJSA-N
MW606.17 g/mol
LogP4.32
Rot. Bonds7

About N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 90082672) has the molecular formula C33H40ClN5O4 and a molecular weight of 606.17 g/mol. Its IUPAC name is N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID90082672
Molecular FormulaC33H40ClN5O4
Molecular Weight606.17 g/mol
Exact Mass605.28
IUPAC NameN-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCNC(C)C(=O)N[C@@H]1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccccc2N(C(=O)C2CCOCC2)[C@H]1C.Cl
InChIInChI=1S/C33H39N5O4.ClH/c1-20(34-3)31(39)36-30-21(2)38(32(40)23-14-16-42-17-15-23)29-11-7-6-10-28(29)37(33(30)41)19-26-24-8-4-5-9-27(24)35-18-25(26)22-12-13-22;/h4-11,18,20-23,30,34H,12-17,19H2,1-3H3,(H,36,39);1H/t20?,21-,30-;/m0./s1
InChIKeyCGMHUSFJEOENJD-HPASTNEJSA-N
XLogP4.32
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.17
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 90082672) is N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CNC(C)C(=O)N[C@@H]1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccccc2N(C(=O)C2CCOCC2)[C@H]1C.Cl.
What is the InChIKey of N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is CGMHUSFJEOENJD-HPASTNEJSA-N. The full InChI is InChI=1S/C33H39N5O4.ClH/c1-20(34-3)31(39)36-30-21(2)38(32(40)23-14-16-42-17-15-23)29-11-7-6-10-28(29)37(33(30)41)19-26-24-8-4-5-9-27(24)35-18-25(26)22-12-13-22;/h4-11,18,20-23,30,34H,12-17,19H2,1-3H3,(H,36,39);1H/t20?,21-,30-;/m0./s1.
What are the key properties of N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 606.17 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 90082672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).