(6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one

C20H25N5O2S — CID 136680944

IUPAC(6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
SMILESCc1nc(C)c(C(=O)N2C[C@H]3CCc4c(nc(N5CCCC5)[nH]c4=O)[C@H]3C2)s1
InChIInChI=1S/C20H25N5O2S/c1-11-17(28-12(2)21-11)19(27)25-9-13-5-6-14-16(15(13)10-25)22-20(23-18(14)26)24-7-3-4-8-24/h13,15H,3-10H2,1-2H3,(H,22,23,26)/t13-,15+/m1/s1
InChIKeyOIWORYWUSZXVPA-HIFRSBDPSA-N
MW399.52 g/mol
LogP2.25
Rot. Bonds2

About (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one

(6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one (PubChem CID 136680944) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one.

Molecular Properties

Compound Name(6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
PubChem CID136680944
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name(6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
SMILESCc1nc(C)c(C(=O)N2C[C@H]3CCc4c(nc(N5CCCC5)[nH]c4=O)[C@H]3C2)s1
InChIInChI=1S/C20H25N5O2S/c1-11-17(28-12(2)21-11)19(27)25-9-13-5-6-14-16(15(13)10-25)22-20(23-18(14)26)24-7-3-4-8-24/h13,15H,3-10H2,1-2H3,(H,22,23,26)/t13-,15+/m1/s1
InChIKeyOIWORYWUSZXVPA-HIFRSBDPSA-N
XLogP2.25
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The IUPAC name of (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one (CID 136680944) is (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one.
What is the SMILES notation for (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The canonical SMILES for (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one is Cc1nc(C)c(C(=O)N2C[C@H]3CCc4c(nc(N5CCCC5)[nH]c4=O)[C@H]3C2)s1.
What is the InChIKey of (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The InChIKey is OIWORYWUSZXVPA-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-11-17(28-12(2)21-11)19(27)25-9-13-5-6-14-16(15(13)10-25)22-20(23-18(14)26)24-7-3-4-8-24/h13,15H,3-10H2,1-2H3,(H,22,23,26)/t13-,15+/m1/s1.
What are the key properties of (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
(6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one has a molecular weight of 399.52 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-pyrrolidin-1-yl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one is sourced from PubChem (CID 136680944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).