(1S,11S)-12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C24H28N4O3 — CID 75410278

IUPAC(1S,11S)-12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCC(=O)N1CCC(N2C[C@@H]3C[C@H]2C(=O)N(Cc2ccccn2)c2ccccc2O3)CC1
InChIInChI=1S/C24H28N4O3/c1-17(29)26-12-9-19(10-13-26)27-16-20-14-22(27)24(30)28(15-18-6-4-5-11-25-18)21-7-2-3-8-23(21)31-20/h2-8,11,19-20,22H,9-10,12-16H2,1H3/t20-,22-/m0/s1
InChIKeyWTNZZJNUNBFNTR-UNMCSNQZSA-N
MW420.51 g/mol
LogP2.46
Rot. Bonds3

About (1S,11S)-12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

(1S,11S)-12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 75410278) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (1S,11S)-12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

Compound Name(1S,11S)-12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID75410278
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name(1S,11S)-12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCC(=O)N1CCC(N2C[C@@H]3C[C@H]2C(=O)N(Cc2ccccn2)c2ccccc2O3)CC1
InChIInChI=1S/C24H28N4O3/c1-17(29)26-12-9-19(10-13-26)27-16-20-14-22(27)24(30)28(15-18-6-4-5-11-25-18)21-7-2-3-8-23(21)31-20/h2-8,11,19-20,22H,9-10,12-16H2,1H3/t20-,22-/m0/s1
InChIKeyWTNZZJNUNBFNTR-UNMCSNQZSA-N
XLogP2.46
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The IUPAC name of (1S,11S)-12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 75410278) is (1S,11S)-12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.
What is the SMILES notation for (1S,11S)-12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The canonical SMILES for (1S,11S)-12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is CC(=O)N1CCC(N2C[C@@H]3C[C@H]2C(=O)N(Cc2ccccn2)c2ccccc2O3)CC1.
What is the InChIKey of (1S,11S)-12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The InChIKey is WTNZZJNUNBFNTR-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-17(29)26-12-9-19(10-13-26)27-16-20-14-22(27)24(30)28(15-18-6-4-5-11-25-18)21-7-2-3-8-23(21)31-20/h2-8,11,19-20,22H,9-10,12-16H2,1H3/t20-,22-/m0/s1.
What are the key properties of (1S,11S)-12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
(1S,11S)-12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 420.51 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-12-(1-acetylpiperidin-4-yl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 75410278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).