(3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

C18H23N3O3 — CID 118770593

IUPAC(3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(Cc1cnc(-c3ccco3)nc1)CC2
InChIInChI=1S/C18H23N3O3/c1-23-18-5-4-14(22)9-16(18)21(7-6-18)12-13-10-19-17(20-11-13)15-3-2-8-24-15/h2-3,8,10-11,14,16,22H,4-7,9,12H2,1H3/t14-,16-,18+/m0/s1
InChIKeyJOYSXILWZMIKRO-QILLFSRXSA-N
MW329.40 g/mol
LogP2.24
Rot. Bonds4

About (3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

(3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (PubChem CID 118770593) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID118770593
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(Cc1cnc(-c3ccco3)nc1)CC2
InChIInChI=1S/C18H23N3O3/c1-23-18-5-4-14(22)9-16(18)21(7-6-18)12-13-10-19-17(20-11-13)15-3-2-8-24-15/h2-3,8,10-11,14,16,22H,4-7,9,12H2,1H3/t14-,16-,18+/m0/s1
InChIKeyJOYSXILWZMIKRO-QILLFSRXSA-N
XLogP2.24
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol 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

3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 156607692
5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 118779946
(3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118795535
(3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118764868
(3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119061423
5-[(2-ethyl-2,5-dihydropyrrol-1-yl)methyl]-2-(furan-2-yl)pyrimidine
CID 131925309
(3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119064553
2-(furan-2-yl)-5-[[(2S)-2-(3-methoxyphenyl)piperidin-1-yl]methyl]pyrimidine
CID 95869290
(3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119063914
5-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N-ethylpyrimidin-2-amine
CID 119060248
(4aR,7aS)-4-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70728629
2-(furan-2-yl)-5-[(4-phenylmethoxypiperidin-1-yl)methyl]pyrimidine
CID 56915979

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The IUPAC name of (3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (CID 118770593) is (3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.
What is the SMILES notation for (3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The canonical SMILES for (3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is CO[C@@]12CC[C@H](O)C[C@@H]1N(Cc1cnc(-c3ccco3)nc1)CC2.
What is the InChIKey of (3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The InChIKey is JOYSXILWZMIKRO-QILLFSRXSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-23-18-5-4-14(22)9-16(18)21(7-6-18)12-13-10-19-17(20-11-13)15-3-2-8-24-15/h2-3,8,10-11,14,16,22H,4-7,9,12H2,1H3/t14-,16-,18+/m0/s1.
What are the key properties of (3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
(3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol has a molecular weight of 329.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is sourced from PubChem (CID 118770593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).