About N-[[[3-[(4-cyanophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
N-[[[3-[(4-cyanophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 10006321) has the molecular formula C31H28N4O3
and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[[[3-[(4-cyanophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.
Molecular Properties
| Compound Name | N-[[[3-[(4-cyanophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide |
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| PubChem CID | 10006321 |
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| Molecular Formula | C31H28N4O3 |
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| Molecular Weight | 504.59 g/mol |
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| Exact Mass | 504.22 |
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| IUPAC Name | N-[[[3-[(4-cyanophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide |
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| SMILES | Cc1c(-c2ccccc2)oc2c(C(=O)NCNC3C4CN(Cc5ccc(C#N)cc5)CC43)cccc2c1=O |
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| InChI | InChI=1S/C31H28N4O3/c1-19-28(36)23-8-5-9-24(30(23)38-29(19)22-6-3-2-4-7-22)31(37)34-18-33-27-25-16-35(17-26(25)27)15-21-12-10-20(14-32)11-13-21/h2-13,25-27,33H,15-18H2,1H3,(H,34,37) |
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| InChIKey | NHCIYXBQDCRUCO-UHFFFAOYSA-N |
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| XLogP | 4.05 |
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| TPSA | 98.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.59 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[[3-[(4-cyanophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The IUPAC name of N-[[[3-[(4-cyanophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (CID 10006321) is N-[[[3-[(4-cyanophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.
What is the SMILES notation for N-[[[3-[(4-cyanophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The canonical SMILES for N-[[[3-[(4-cyanophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is Cc1c(-c2ccccc2)oc2c(C(=O)NCNC3C4CN(Cc5ccc(C#N)cc5)CC43)cccc2c1=O.
What is the InChIKey of N-[[[3-[(4-cyanophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The InChIKey is NHCIYXBQDCRUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3/c1-19-28(36)23-8-5-9-24(30(23)38-29(19)22-6-3-2-4-7-22)31(37)34-18-33-27-25-16-35(17-26(25)27)15-21-12-10-20(14-32)11-13-21/h2-13,25-27,33H,15-18H2,1H3,(H,34,37).
What are the key properties of N-[[[3-[(4-cyanophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
N-[[[3-[(4-cyanophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[3-[(4-cyanophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 10006321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).