(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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

C18H32N4O3 — CID 45361223

IUPAC(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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
SMILESCC(C)N1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)N1CC[C@@H](O)C1)N2C
InChIInChI=1S/C18H32N4O3/c1-12(2)22-9-7-15-17(22)18(25)19-10-13(20(15)3)4-5-16(24)21-8-6-14(23)11-21/h12-15,17,23H,4-11H2,1-3H3,(H,19,25)/t13-,14+,15+,17-/m0/s1
InChIKeyPNBGXCDUVYURCB-HWMZRRJGSA-N
MW352.48 g/mol
LogP-0.36
Rot. Bonds4

About (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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

(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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 (PubChem CID 45361223) has the molecular formula C18H32N4O3 and a molecular weight of 352.48 g/mol. Its IUPAC name is (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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.

Molecular Properties

Compound Name(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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
PubChem CID45361223
Molecular FormulaC18H32N4O3
Molecular Weight352.48 g/mol
Exact Mass352.25
IUPAC Name(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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
SMILESCC(C)N1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)N1CC[C@@H](O)C1)N2C
InChIInChI=1S/C18H32N4O3/c1-12(2)22-9-7-15-17(22)18(25)19-10-13(20(15)3)4-5-16(24)21-8-6-14(23)11-21/h12-15,17,23H,4-11H2,1-3H3,(H,19,25)/t13-,14+,15+,17-/m0/s1
InChIKeyPNBGXCDUVYURCB-HWMZRRJGSA-N
XLogP-0.36
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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?
The IUPAC name of (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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 45361223) is (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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.
What is the SMILES notation for (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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?
The canonical SMILES for (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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 is CC(C)N1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)N1CC[C@@H](O)C1)N2C.
What is the InChIKey of (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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?
The InChIKey is PNBGXCDUVYURCB-HWMZRRJGSA-N. The full InChI is InChI=1S/C18H32N4O3/c1-12(2)22-9-7-15-17(22)18(25)19-10-13(20(15)3)4-5-16(24)21-8-6-14(23)11-21/h12-15,17,23H,4-11H2,1-3H3,(H,19,25)/t13-,14+,15+,17-/m0/s1.
What are the key properties of (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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?
(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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 has a molecular weight of 352.48 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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 is sourced from PubChem (CID 45361223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).