2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide

C26H39N5O3 — CID 68950379

About 2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide

2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide (PubChem CID 68950379) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide.

Molecular Properties

• Compound Name: 2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide
• PubChem CID: 68950379
• Molecular Formula: C26H39N5O3
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.31
• IUPAC Name: 2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide
• SMILES: CCCCC(O)C(CC1CC1)C(=O)N[C@H]1N=C(N2CCN(C)CC2)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C26H39N5O3/c1-4-5-10-22(32)20(17-18-11-12-18)25(33)28-23-26(34)30(3)21-9-7-6-8-19(21)24(27-23)31-15-13-29(2)14-16-31/h6-9,18,20,22-23,32H,4-5,10-17H2,1-3H3,(H,28,33)/t20?,22?,23-/m1/s1
• InChIKey: RBAAMXJZOLDQPS-IQWMQGJTSA-N
• XLogP: 2.07
• TPSA: 88.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide?

The IUPAC name of 2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide (CID 68950379) is 2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide.

What is the SMILES notation for 2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide?

The canonical SMILES for 2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide is CCCCC(O)C(CC1CC1)C(=O)N[C@H]1N=C(N2CCN(C)CC2)c2ccccc2N(C)C1=O.

What is the InChIKey of 2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide?

The InChIKey is RBAAMXJZOLDQPS-IQWMQGJTSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-4-5-10-22(32)20(17-18-11-12-18)25(33)28-23-26(34)30(3)21-9-7-6-8-19(21)24(27-23)31-15-13-29(2)14-16-31/h6-9,18,20,22-23,32H,4-5,10-17H2,1-3H3,(H,28,33)/t20?,22?,23-/m1/s1.

What are the key properties of 2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide?

2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide has a molecular weight of 469.63 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide is sourced from PubChem (CID 68950379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).