(3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H27N5O3 — CID 122063286

IUPAC(3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1nc(N2CCCCCC2)nc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C18H27N5O3/c1-26-17-20-15(22-9-4-2-3-5-10-22)19-16(21-17)23-11-13-7-6-8-18(13,12-23)14(24)25/h13H,2-12H2,1H3,(H,24,25)/t13-,18+/m0/s1
InChIKeyYDNGLAKYJOQPJO-SCLBCKFNSA-N
MW361.45 g/mol
LogP1.95
Rot. Bonds4

About (3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063286) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is (3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063286
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name(3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1nc(N2CCCCCC2)nc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C18H27N5O3/c1-26-17-20-15(22-9-4-2-3-5-10-22)19-16(21-17)23-11-13-7-6-8-18(13,12-23)14(24)25/h13H,2-12H2,1H3,(H,24,25)/t13-,18+/m0/s1
InChIKeyYDNGLAKYJOQPJO-SCLBCKFNSA-N
XLogP1.95
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063579
1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-3-carboxylic acid
CID 122048519
(3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063064
(3aS,6aR)-2-(5,6-diethyl-1,2,4-triazin-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063194
1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid
CID 122058843
(3aS,6aR)-2-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015201
(1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol
CID 124733029
1-[1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]ethanol
CID 133397690
4-methoxy-6-piperidin-1-yl-1,3,5-triazine-2-carboxamide
CID 729324
(3aS,6aR)-2-(6-methyl-3-nitro-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063268
1-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]ethanone
CID 63844978
(3aR,7aR)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 138051627

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063286) is (3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COc1nc(N2CCCCCC2)nc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is YDNGLAKYJOQPJO-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-26-17-20-15(22-9-4-2-3-5-10-22)19-16(21-17)23-11-13-7-6-8-18(13,12-23)14(24)25/h13H,2-12H2,1H3,(H,24,25)/t13-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 361.45 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).