(1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H27N5O3 — CID 172658542

IUPAC(1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N4C[C@H]5COC[C@H]5C4)c(=O)n2C3)ncn1
InChIInChI=1S/C23H27N5O3/c1-14-4-21(25-13-24-14)26-6-15-5-16(8-26)20-3-2-19(23(30)28(20)7-15)22(29)27-9-17-11-31-12-18(17)10-27/h2-4,13,15-18H,5-12H2,1H3/t15-,16+,17-,18+/m0/s1
InChIKeyZTGIDXYECFHOJH-XWTMOSNGSA-N
MW421.50 g/mol
LogP1.29
Rot. Bonds2

About (1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172658542) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172658542
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N4C[C@H]5COC[C@H]5C4)c(=O)n2C3)ncn1
InChIInChI=1S/C23H27N5O3/c1-14-4-21(25-13-24-14)26-6-15-5-16(8-26)20-3-2-19(23(30)28(20)7-15)22(29)27-9-17-11-31-12-18(17)10-27/h2-4,13,15-18H,5-12H2,1H3/t15-,16+,17-,18+/m0/s1
InChIKeyZTGIDXYECFHOJH-XWTMOSNGSA-N
XLogP1.29
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one 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

(1R,9S)-11-(6-aminopyrimidin-4-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176501801
(1R,9S)-5-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673699
(1R,9S)-5-(azocane-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172661222
(1R,9S)-5-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172910490
(1R,9S)-11-(6-methyl-2-pyridinyl)-6-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175644125
(1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172671698
(1R,9S)-5-(azepane-1-carbonyl)-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640494
cyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 126858119
11-phosphanyl-5-prop-1-en-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 21363480
(1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172656996
[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 126858134
(1R,9S)-6-oxo-11-pyridin-2-yl-N-(2-pyridin-4-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 175641576

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172658542) is (1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1cc(N2C[C@@H]3C[C@H](C2)c2ccc(C(=O)N4C[C@H]5COC[C@H]5C4)c(=O)n2C3)ncn1.
What is the InChIKey of (1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ZTGIDXYECFHOJH-XWTMOSNGSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14-4-21(25-13-24-14)26-6-15-5-16(8-26)20-3-2-19(23(30)28(20)7-15)22(29)27-9-17-11-31-12-18(17)10-27/h2-4,13,15-18H,5-12H2,1H3/t15-,16+,17-,18+/m0/s1.
What are the key properties of (1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 421.50 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl]-11-(6-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172658542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).