(2S,5aS,8aR)-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 28961139

IUPAC(2S,5aS,8aR)-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
SMILESCN1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](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)/t15-,16+,19-/m0/s1
InChIKeyAMBNWCXSJRHRBD-FCEWJHQRSA-N
MW403.53 g/mol
LogP-0.66
Rot. Bonds5

About (2S,5aS,8aR)-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

(2S,5aS,8aR)-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 28961139) has the molecular formula C20H33N7O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (2S,5aS,8aR)-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 Name(2S,5aS,8aR)-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 CID28961139
Molecular FormulaC20H33N7O2
Molecular Weight403.53 g/mol
Exact Mass403.27
IUPAC Name(2S,5aS,8aR)-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
SMILESCN1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](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)/t15-,16+,19-/m0/s1
InChIKeyAMBNWCXSJRHRBD-FCEWJHQRSA-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 (2S,5aS,8aR)-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

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

Launch Full Analysis

Related Compounds

H-Pyr-Ala(imidazol-2-yl)(imidazol-2-yl)-Pro-NH2
CID 452611
(2S)-2-amino-3-(1H-imidazol-2-yl)-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide
CID 44330839
(2S,4S)-4-[(2,2-dimethylpropanoyl)amino]-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide
CID 56718025
N-[2-oxo-2-[6-[(2-oxopyrrolidin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethyl]acetamide
CID 118740932
4-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1-methyl-2-imidazolidinone
CID 70773690
3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-prop-2-ynylpropanamide
CID 45360805
methyl 3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
CID 45360820
(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361082
(2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-6-(1H-imidazol-2-ylmethyl)-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361202
1-(2,2-dimethylpropyl)-3-[3-(1H-imidazol-2-yl)pyrrolidin-1-yl]piperidin-2-one
CID 126824246
(2S)-N-[2-(1H-imidazol-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 57509101
(4,4-difluoropyrrolidin-2-yl)-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride
CID 120352829

Frequently Asked Questions

What is the IUPAC name of (2S,5aS,8aR)-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 (2S,5aS,8aR)-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 28961139) is (2S,5aS,8aR)-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 (2S,5aS,8aR)-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 (2S,5aS,8aR)-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)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ncc[nH]3)N2C)CC1.
What is the InChIKey of (2S,5aS,8aR)-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-FCEWJHQRSA-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)/t15-,16+,19-/m0/s1.
What are the key properties of (2S,5aS,8aR)-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?
(2S,5aS,8aR)-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 (2S,5aS,8aR)-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 28961139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).