N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-3-piperidin-1-ylpropanamide

C26H27N5O2 — CID 44624064

IUPACN-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIInChI=1S/C26H27N5O2/c32-23(11-14-30-12-4-1-5-13-30)27-17-8-9-22-20(16-17)26(33)31-15-10-19-18-6-2-3-7-21(18)28-24(19)25(31)29-22/h2-3,6-9,16,28H,1,4-5,10-15H2,(H,27,32)
InChIKeySJTYFVUMCWQRRK-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.92
Rot. Bonds4

About N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-3-piperidin-1-ylpropanamide

N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-3-piperidin-1-ylpropanamide (PubChem CID 44624064) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-3-piperidin-1-ylpropanamide
PubChem CID44624064
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC NameN-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIInChI=1S/C26H27N5O2/c32-23(11-14-30-12-4-1-5-13-30)27-17-8-9-22-20(16-17)26(33)31-15-10-19-18-6-2-3-7-21(18)28-24(19)25(31)29-22/h2-3,6-9,16,28H,1,4-5,10-15H2,(H,27,32)
InChIKeySJTYFVUMCWQRRK-UHFFFAOYSA-N
XLogP3.92
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-3-piperidin-1-ylpropanamide?
The IUPAC name of N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-3-piperidin-1-ylpropanamide (CID 44624064) is N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-3-piperidin-1-ylpropanamide is O=C(CCN1CCCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12.
What is the InChIKey of N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-3-piperidin-1-ylpropanamide?
The InChIKey is SJTYFVUMCWQRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c32-23(11-14-30-12-4-1-5-13-30)27-17-8-9-22-20(16-17)26(33)31-15-10-19-18-6-2-3-7-21(18)28-24(19)25(31)29-22/h2-3,6-9,16,28H,1,4-5,10-15H2,(H,27,32).
What are the key properties of N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-3-piperidin-1-ylpropanamide?
N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-3-piperidin-1-ylpropanamide has a molecular weight of 441.54 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 44624064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).