1-[(5S)-7,7-dimethyl-5-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol

C21H29N5O — CID 42291221

IUPAC1-[(5S)-7,7-dimethyl-5-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
SMILESCC1(C)Cc2nc(N3CCC(O)CC3)ncc2[C@@H](NCc2cccnc2)C1
InChIInChI=1S/C21H29N5O/c1-21(2)10-18(23-13-15-4-3-7-22-12-15)17-14-24-20(25-19(17)11-21)26-8-5-16(27)6-9-26/h3-4,7,12,14,16,18,23,27H,5-6,8-11,13H2,1-2H3/t18-/m0/s1
InChIKeyHNTHLZGYLJYBFR-SFHVURJKSA-N
MW367.50 g/mol
LogP2.64
Rot. Bonds4

About 1-[(5S)-7,7-dimethyl-5-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol

1-[(5S)-7,7-dimethyl-5-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol (PubChem CID 42291221) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[(5S)-7,7-dimethyl-5-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(5S)-7,7-dimethyl-5-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
PubChem CID42291221
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-[(5S)-7,7-dimethyl-5-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
SMILESCC1(C)Cc2nc(N3CCC(O)CC3)ncc2[C@@H](NCc2cccnc2)C1
InChIInChI=1S/C21H29N5O/c1-21(2)10-18(23-13-15-4-3-7-22-12-15)17-14-24-20(25-19(17)11-21)26-8-5-16(27)6-9-26/h3-4,7,12,14,16,18,23,27H,5-6,8-11,13H2,1-2H3/t18-/m0/s1
InChIKeyHNTHLZGYLJYBFR-SFHVURJKSA-N
XLogP2.64
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-7,7-dimethyl-5-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[(5S)-7,7-dimethyl-5-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol (CID 42291221) is 1-[(5S)-7,7-dimethyl-5-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[(5S)-7,7-dimethyl-5-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[(5S)-7,7-dimethyl-5-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol is CC1(C)Cc2nc(N3CCC(O)CC3)ncc2[C@@H](NCc2cccnc2)C1.
What is the InChIKey of 1-[(5S)-7,7-dimethyl-5-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
The InChIKey is HNTHLZGYLJYBFR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N5O/c1-21(2)10-18(23-13-15-4-3-7-22-12-15)17-14-24-20(25-19(17)11-21)26-8-5-16(27)6-9-26/h3-4,7,12,14,16,18,23,27H,5-6,8-11,13H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(5S)-7,7-dimethyl-5-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol?
1-[(5S)-7,7-dimethyl-5-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol has a molecular weight of 367.50 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-7,7-dimethyl-5-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol is sourced from PubChem (CID 42291221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).