6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

C20H33N7O2 — CID 74577692

IUPAC6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1CCN(C(=O)CCC2CNC(=O)C3C(CCN3Cc3ncc[nH]3)N2C)CC1
InChIInChI=1S/C20H33N7O2/c1-24-9-11-26(12-10-24)18(28)4-3-15-13-23-20(29)19-16(25(15)2)5-8-27(19)14-17-21-6-7-22-17/h6-7,15-16,19H,3-5,8-14H2,1-2H3,(H,21,22)(H,23,29)
InChIKeyAMBNWCXSJRHRBD-UHFFFAOYSA-N
MW403.53 g/mol
LogP-0.66
Rot. Bonds5

About 6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 74577692) has the molecular formula C20H33N7O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
PubChem CID74577692
Molecular FormulaC20H33N7O2
Molecular Weight403.53 g/mol
Exact Mass403.27
IUPAC Name6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1CCN(C(=O)CCC2CNC(=O)C3C(CCN3Cc3ncc[nH]3)N2C)CC1
InChIInChI=1S/C20H33N7O2/c1-24-9-11-26(12-10-24)18(28)4-3-15-13-23-20(29)19-16(25(15)2)5-8-27(19)14-17-21-6-7-22-17/h6-7,15-16,19H,3-5,8-14H2,1-2H3,(H,21,22)(H,23,29)
InChIKeyAMBNWCXSJRHRBD-UHFFFAOYSA-N
XLogP-0.66
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of 6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 74577692) is 6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for 6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for 6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is CN1CCN(C(=O)CCC2CNC(=O)C3C(CCN3Cc3ncc[nH]3)N2C)CC1.
What is the InChIKey of 6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is AMBNWCXSJRHRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O2/c1-24-9-11-26(12-10-24)18(28)4-3-15-13-23-20(29)19-16(25(15)2)5-8-27(19)14-17-21-6-7-22-17/h6-7,15-16,19H,3-5,8-14H2,1-2H3,(H,21,22)(H,23,29).
What are the key properties of 6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 403.53 g/mol, XLogP of -0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-imidazol-2-ylmethyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 74577692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).