(2S,5aS,8aR)-6-cyclohexyl-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

C23H40N4O3 — CID 45361187

IUPAC(2S,5aS,8aR)-6-cyclohexyl-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](CCN2C2CCCCC2)N1C
InChIInChI=1S/C23H40N4O3/c1-25-18(10-11-21(28)26-13-6-9-19(26)16-30-2)15-24-23(29)22-20(25)12-14-27(22)17-7-4-3-5-8-17/h17-20,22H,3-16H2,1-2H3,(H,24,29)/t18-,19+,20+,22-/m0/s1
InChIKeyBYCQSSXZJBRFKJ-HIUFNZKISA-N
MW420.60 g/mol
LogP1.61
Rot. Bonds6

About (2S,5aS,8aR)-6-cyclohexyl-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-cyclohexyl-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 45361187) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is (2S,5aS,8aR)-6-cyclohexyl-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-cyclohexyl-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 CID45361187
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Name(2S,5aS,8aR)-6-cyclohexyl-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](CCN2C2CCCCC2)N1C
InChIInChI=1S/C23H40N4O3/c1-25-18(10-11-21(28)26-13-6-9-19(26)16-30-2)15-24-23(29)22-20(25)12-14-27(22)17-7-4-3-5-8-17/h17-20,22H,3-16H2,1-2H3,(H,24,29)/t18-,19+,20+,22-/m0/s1
InChIKeyBYCQSSXZJBRFKJ-HIUFNZKISA-N
XLogP1.61
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,5aS,8aR)-6-cyclohexyl-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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Related Compounds

(2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-(oxan-4-yl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361173
(2S,5aS,8aR)-6-(cyclopropylmethyl)-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 45360801
(2S,5aS,8aR)-6-cyclohexyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360873
(2S,5aS,8aR)-6-cyclohexyl-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 45361090
(2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1,6-dimethyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361190
(2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361184
(2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361087
(2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-(1-methylpiperidin-4-yl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361172
(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-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 45361183
(2S,5aS,8aR)-6-cyclohexyl-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361226
(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360790
(2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360799

Frequently Asked Questions

What is the IUPAC name of (2S,5aS,8aR)-6-cyclohexyl-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-cyclohexyl-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 45361187) is (2S,5aS,8aR)-6-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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](CCN2C2CCCCC2)N1C.
What is the InChIKey of (2S,5aS,8aR)-6-cyclohexyl-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 BYCQSSXZJBRFKJ-HIUFNZKISA-N. The full InChI is InChI=1S/C23H40N4O3/c1-25-18(10-11-21(28)26-13-6-9-19(26)16-30-2)15-24-23(29)22-20(25)12-14-27(22)17-7-4-3-5-8-17/h17-20,22H,3-16H2,1-2H3,(H,24,29)/t18-,19+,20+,22-/m0/s1.
What are the key properties of (2S,5aS,8aR)-6-cyclohexyl-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-cyclohexyl-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 420.60 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5aS,8aR)-6-cyclohexyl-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 45361187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).