N-cycloheptyl-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-9-carboxamide

C28H33N5O3 — CID 71219876

IUPACN-cycloheptyl-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-9-carboxamide
SMILESO=C(NC1CCCCCC1)C1c2cccn2-c2c(cnn2-c2ccccc2)C(=O)N1C[C@H]1CCCO1
InChIInChI=1S/C28H33N5O3/c34-26(30-20-10-4-1-2-5-11-20)25-24-15-8-16-31(24)27-23(18-29-33(27)21-12-6-3-7-13-21)28(35)32(25)19-22-14-9-17-36-22/h3,6-8,12-13,15-16,18,20,22,25H,1-2,4-5,9-11,14,17,19H2,(H,30,34)/t22-,25?/m1/s1
InChIKeyXLOLEIJVPMSKRF-UFUCKMQHSA-N
MW487.60 g/mol
LogP4.18
Rot. Bonds5

About N-cycloheptyl-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-9-carboxamide

N-cycloheptyl-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-9-carboxamide (PubChem CID 71219876) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-cycloheptyl-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-9-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-9-carboxamide
PubChem CID71219876
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC NameN-cycloheptyl-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-9-carboxamide
SMILESO=C(NC1CCCCCC1)C1c2cccn2-c2c(cnn2-c2ccccc2)C(=O)N1C[C@H]1CCCO1
InChIInChI=1S/C28H33N5O3/c34-26(30-20-10-4-1-2-5-11-20)25-24-15-8-16-31(24)27-23(18-29-33(27)21-12-6-3-7-13-21)28(35)32(25)19-22-14-9-17-36-22/h3,6-8,12-13,15-16,18,20,22,25H,1-2,4-5,9-11,14,17,19H2,(H,30,34)/t22-,25?/m1/s1
InChIKeyXLOLEIJVPMSKRF-UFUCKMQHSA-N
XLogP4.18
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-9-carboxamide?
The IUPAC name of N-cycloheptyl-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-9-carboxamide (CID 71219876) is N-cycloheptyl-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-9-carboxamide.
What is the SMILES notation for N-cycloheptyl-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-9-carboxamide?
The canonical SMILES for N-cycloheptyl-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-9-carboxamide is O=C(NC1CCCCCC1)C1c2cccn2-c2c(cnn2-c2ccccc2)C(=O)N1C[C@H]1CCCO1.
What is the InChIKey of N-cycloheptyl-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-9-carboxamide?
The InChIKey is XLOLEIJVPMSKRF-UFUCKMQHSA-N. The full InChI is InChI=1S/C28H33N5O3/c34-26(30-20-10-4-1-2-5-11-20)25-24-15-8-16-31(24)27-23(18-29-33(27)21-12-6-3-7-13-21)28(35)32(25)19-22-14-9-17-36-22/h3,6-8,12-13,15-16,18,20,22,25H,1-2,4-5,9-11,14,17,19H2,(H,30,34)/t22-,25?/m1/s1.
What are the key properties of N-cycloheptyl-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-9-carboxamide?
N-cycloheptyl-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-9-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-9-carboxamide is sourced from PubChem (CID 71219876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).