(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

C21H34N6O3 — CID 45361180

IUPAC(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCOC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ncc[nH]2)N1C
InChIInChI=1S/C21H34N6O3/c1-25-15(5-6-19(28)27-10-3-4-16(27)14-30-2)12-24-21(29)20-17(25)7-11-26(20)13-18-22-8-9-23-18/h8-9,15-17,20H,3-7,10-14H2,1-2H3,(H,22,23)(H,24,29)/t15-,16+,17+,20-/m0/s1
InChIKeyLUTWPTYOJDPEEJ-XLSPSMHOSA-N
MW418.54 g/mol
LogP0.20
Rot. Bonds7

About (2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-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)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 45361180) has the molecular formula C21H34N6O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-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)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
PubChem CID45361180
Molecular FormulaC21H34N6O3
Molecular Weight418.54 g/mol
Exact Mass418.27
IUPAC Name(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCOC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ncc[nH]2)N1C
InChIInChI=1S/C21H34N6O3/c1-25-15(5-6-19(28)27-10-3-4-16(27)14-30-2)12-24-21(29)20-17(25)7-11-26(20)13-18-22-8-9-23-18/h8-9,15-17,20H,3-7,10-14H2,1-2H3,(H,22,23)(H,24,29)/t15-,16+,17+,20-/m0/s1
InChIKeyLUTWPTYOJDPEEJ-XLSPSMHOSA-N
XLogP0.20
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-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 (2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-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)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 45361180) is (2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-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)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-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)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is COC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ncc[nH]2)N1C.
What is the InChIKey of (2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is LUTWPTYOJDPEEJ-XLSPSMHOSA-N. The full InChI is InChI=1S/C21H34N6O3/c1-25-15(5-6-19(28)27-10-3-4-16(27)14-30-2)12-24-21(29)20-17(25)7-11-26(20)13-18-22-8-9-23-18/h8-9,15-17,20H,3-7,10-14H2,1-2H3,(H,22,23)(H,24,29)/t15-,16+,17+,20-/m0/s1.
What are the key properties of (2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-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)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 418.54 g/mol, XLogP of 0.20, 7 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)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 45361180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).