7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C23H25ClN4O3 — CID 154849833

IUPAC7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(Cl)c1)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C23H25ClN4O3/c24-16-6-3-5-15(10-16)22(30)28-19-7-2-1-4-14(19)11-20(28)23(31)27-9-8-17-18(12-27)25-13-26-21(17)29/h3,5-6,10,13-14,19-20H,1-2,4,7-9,11-12H2,(H,25,26,29)/t14-,19-,20-/m0/s1
InChIKeyUHXGWEWWVVZACN-GKCIPKSASA-N
MW440.93 g/mol
LogP2.78
Rot. Bonds2

About 7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 154849833) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID154849833
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(Cl)c1)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C23H25ClN4O3/c24-16-6-3-5-15(10-16)22(30)28-19-7-2-1-4-14(19)11-20(28)23(31)27-9-8-17-18(12-27)25-13-26-21(17)29/h3,5-6,10,13-14,19-20H,1-2,4,7-9,11-12H2,(H,25,26,29)/t14-,19-,20-/m0/s1
InChIKeyUHXGWEWWVVZACN-GKCIPKSASA-N
XLogP2.78
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 154849833) is 7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(Cl)c1)N1CCc2c(nc[nH]c2=O)C1.
What is the InChIKey of 7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is UHXGWEWWVVZACN-GKCIPKSASA-N. The full InChI is InChI=1S/C23H25ClN4O3/c24-16-6-3-5-15(10-16)22(30)28-19-7-2-1-4-14(19)11-20(28)23(31)27-9-8-17-18(12-27)25-13-26-21(17)29/h3,5-6,10,13-14,19-20H,1-2,4,7-9,11-12H2,(H,25,26,29)/t14-,19-,20-/m0/s1.
What are the key properties of 7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 440.93 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3aS,7aS)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 154849833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).