12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one

C38H42N4O3 — CID 110065976

IUPAC12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
SMILESCN1CCN(C(=O)CN2CCC(Cc3ccccc3)CC2)CCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1=O
InChIInChI=1S/C38H42N4O3/c1-40-19-20-42(37(43)28-41-17-14-30(15-18-41)23-29-7-3-2-4-8-29)21-22-45-36-13-12-32(34-11-6-16-39-27-34)26-35(36)25-31-9-5-10-33(24-31)38(40)44/h2-13,16,24,26-27,30H,14-15,17-23,25,28H2,1H3
InChIKeyILVAFAMXQPGEAT-UHFFFAOYSA-N
MW602.78 g/mol
LogP5.59
Rot. Bonds5

About 12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one

12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one (PubChem CID 110065976) has the molecular formula C38H42N4O3 and a molecular weight of 602.78 g/mol. Its IUPAC name is 12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one.

Molecular Properties

Compound Name12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
PubChem CID110065976
Molecular FormulaC38H42N4O3
Molecular Weight602.78 g/mol
Exact Mass602.33
IUPAC Name12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
SMILESCN1CCN(C(=O)CN2CCC(Cc3ccccc3)CC2)CCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1=O
InChIInChI=1S/C38H42N4O3/c1-40-19-20-42(37(43)28-41-17-14-30(15-18-41)23-29-7-3-2-4-8-29)21-22-45-36-13-12-32(34-11-6-16-39-27-34)26-35(36)25-31-9-5-10-33(24-31)38(40)44/h2-13,16,24,26-27,30H,14-15,17-23,25,28H2,1H3
InChIKeyILVAFAMXQPGEAT-UHFFFAOYSA-N
XLogP5.59
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
The IUPAC name of 12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one (CID 110065976) is 12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one.
What is the SMILES notation for 12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
The canonical SMILES for 12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one is CN1CCN(C(=O)CN2CCC(Cc3ccccc3)CC2)CCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1=O.
What is the InChIKey of 12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
The InChIKey is ILVAFAMXQPGEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O3/c1-40-19-20-42(37(43)28-41-17-14-30(15-18-41)23-29-7-3-2-4-8-29)21-22-45-36-13-12-32(34-11-6-16-39-27-34)26-35(36)25-31-9-5-10-33(24-31)38(40)44/h2-13,16,24,26-27,30H,14-15,17-23,25,28H2,1H3.
What are the key properties of 12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one?
12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one has a molecular weight of 602.78 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(4-benzylpiperidin-1-yl)acetyl]-15-methyl-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one is sourced from PubChem (CID 110065976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).