13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

C31H34N4O3 — CID 110066663

IUPAC13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
SMILESCN1CCN(Cc2cn(C3CCCC3)c3ccccc23)CCOc2ccccc2Oc2ncccc2C1=O
InChIInChI=1S/C31H34N4O3/c1-33-17-18-34(21-23-22-35(24-9-2-3-10-24)27-13-5-4-11-25(23)27)19-20-37-28-14-6-7-15-29(28)38-30-26(31(33)36)12-8-16-32-30/h4-8,11-16,22,24H,2-3,9-10,17-21H2,1H3
InChIKeyZWHYLCPNQBLGMF-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.91
Rot. Bonds3

About 13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (PubChem CID 110066663) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.

Molecular Properties

Compound Name13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
PubChem CID110066663
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Name13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
SMILESCN1CCN(Cc2cn(C3CCCC3)c3ccccc23)CCOc2ccccc2Oc2ncccc2C1=O
InChIInChI=1S/C31H34N4O3/c1-33-17-18-34(21-23-22-35(24-9-2-3-10-24)27-13-5-4-11-25(23)27)19-20-37-28-14-6-7-15-29(28)38-30-26(31(33)36)12-8-16-32-30/h4-8,11-16,22,24H,2-3,9-10,17-21H2,1H3
InChIKeyZWHYLCPNQBLGMF-UHFFFAOYSA-N
XLogP5.91
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The IUPAC name of 13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (CID 110066663) is 13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.
What is the SMILES notation for 13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The canonical SMILES for 13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is CN1CCN(Cc2cn(C3CCCC3)c3ccccc23)CCOc2ccccc2Oc2ncccc2C1=O.
What is the InChIKey of 13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The InChIKey is ZWHYLCPNQBLGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-33-17-18-34(21-23-22-35(24-9-2-3-10-24)27-13-5-4-11-25(23)27)19-20-37-28-14-6-7-15-29(28)38-30-26(31(33)36)12-8-16-32-30/h4-8,11-16,22,24H,2-3,9-10,17-21H2,1H3.
What are the key properties of 13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one has a molecular weight of 510.64 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is sourced from PubChem (CID 110066663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).