(6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one

C22H21N3O2 — CID 136629142

IUPAC(6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one
SMILESC#CCN(c1ccc(C)cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21
InChIInChI=1S/C22H21N3O2/c1-3-10-25(16-7-4-14(2)5-8-16)20-9-6-15-11-19-18(12-17(15)20)22(27)24-21(13-26)23-19/h1,4-5,7-8,11-12,20,26H,6,9-10,13H2,2H3,(H,23,24,27)/t20-/m0/s1
InChIKeyUCAYFIRNVGILRL-FQEVSTJZSA-N
MW359.43 g/mol
LogP2.85
Rot. Bonds4

About (6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one

(6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one (PubChem CID 136629142) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one.

Molecular Properties

Compound Name(6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one
PubChem CID136629142
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one
SMILESC#CCN(c1ccc(C)cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21
InChIInChI=1S/C22H21N3O2/c1-3-10-25(16-7-4-14(2)5-8-16)20-9-6-15-11-19-18(12-17(15)20)22(27)24-21(13-26)23-19/h1,4-5,7-8,11-12,20,26H,6,9-10,13H2,2H3,(H,23,24,27)/t20-/m0/s1
InChIKeyUCAYFIRNVGILRL-FQEVSTJZSA-N
XLogP2.85
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one?
The IUPAC name of (6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one (CID 136629142) is (6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one.
What is the SMILES notation for (6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one?
The canonical SMILES for (6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one is C#CCN(c1ccc(C)cc1)[C@H]1CCc2cc3nc(CO)[nH]c(=O)c3cc21.
What is the InChIKey of (6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one?
The InChIKey is UCAYFIRNVGILRL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-3-10-25(16-7-4-14(2)5-8-16)20-9-6-15-11-19-18(12-17(15)20)22(27)24-21(13-26)23-19/h1,4-5,7-8,11-12,20,26H,6,9-10,13H2,2H3,(H,23,24,27)/t20-/m0/s1.
What are the key properties of (6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one?
(6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one has a molecular weight of 359.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(hydroxymethyl)-6-(4-methyl-N-prop-2-ynylanilino)-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-4-one is sourced from PubChem (CID 136629142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).