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

C18H26N6O2 — CID 45360805

IUPAC3-[(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
SMILESC#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ncc[nH]2)N1C
InChIInChI=1S/C18H26N6O2/c1-3-7-21-16(25)5-4-13-11-22-18(26)17-14(23(13)2)6-10-24(17)12-15-19-8-9-20-15/h1,8-9,13-14,17H,4-7,10-12H2,2H3,(H,19,20)(H,21,25)(H,22,26)/t13-,14+,17-/m0/s1
InChIKeyFDZNVYQQDGPWAZ-VBQJREDUSA-N
MW358.45 g/mol
LogP-0.69
Rot. Bonds6

About 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

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 (PubChem CID 45360805) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID45360805
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name3-[(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
SMILESC#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ncc[nH]2)N1C
InChIInChI=1S/C18H26N6O2/c1-3-7-21-16(25)5-4-13-11-22-18(26)17-14(23(13)2)6-10-24(17)12-15-19-8-9-20-15/h1,8-9,13-14,17H,4-7,10-12H2,2H3,(H,19,20)(H,21,25)(H,22,26)/t13-,14+,17-/m0/s1
InChIKeyFDZNVYQQDGPWAZ-VBQJREDUSA-N
XLogP-0.69
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

H-Pyr-Ala(imidazol-2-yl)(imidazol-2-yl)-Pro-NH2
CID 452611
(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
(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
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
(2R)-N~1~-[(1-isopropyl-1H-imidazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide
CID 122571974
(2S)-N-[2-(1H-imidazol-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 57509101
(2S)-N-[2-(1H-imidazol-2-yl)ethyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 57509100
5-{[(1H-Imidazol-2-ylmethyl)(isopropyl)amino]methyl}pyrrolidin-2-one
CID 50974228
(2S,4S)-4-amino-N,N-diethyl-1-[(1-methyl-1H-imidazol-2-yl)carbonyl]pyrrolidine-2-carboxamide
CID 56703130

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ncc[nH]2)N1C.
What is the InChIKey of 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?
The InChIKey is FDZNVYQQDGPWAZ-VBQJREDUSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-3-7-21-16(25)5-4-13-11-22-18(26)17-14(23(13)2)6-10-24(17)12-15-19-8-9-20-15/h1,8-9,13-14,17H,4-7,10-12H2,2H3,(H,19,20)(H,21,25)(H,22,26)/t13-,14+,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 358.45 g/mol, XLogP of -0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45360805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).