N-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C28H34N4O3 — CID 171674548

IUPACN-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCOc1cccc2c1CC(C(=O)NC1CCC3(CC1)CCN(C(=O)c1cc(C#N)c[nH]1)CC3)CC2
InChIInChI=1S/C28H34N4O3/c1-35-25-4-2-3-20-5-6-21(16-23(20)25)26(33)31-22-7-9-28(10-8-22)11-13-32(14-12-28)27(34)24-15-19(17-29)18-30-24/h2-4,15,18,21-22,30H,5-14,16H2,1H3,(H,31,33)
InChIKeyCOYWFXPRUDRSKG-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.98
Rot. Bonds4

About N-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 171674548) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID171674548
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC NameN-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCOc1cccc2c1CC(C(=O)NC1CCC3(CC1)CCN(C(=O)c1cc(C#N)c[nH]1)CC3)CC2
InChIInChI=1S/C28H34N4O3/c1-35-25-4-2-3-20-5-6-21(16-23(20)25)26(33)31-22-7-9-28(10-8-22)11-13-32(14-12-28)27(34)24-15-19(17-29)18-30-24/h2-4,15,18,21-22,30H,5-14,16H2,1H3,(H,31,33)
InChIKeyCOYWFXPRUDRSKG-UHFFFAOYSA-N
XLogP3.98
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 171674548) is N-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide is COc1cccc2c1CC(C(=O)NC1CCC3(CC1)CCN(C(=O)c1cc(C#N)c[nH]1)CC3)CC2.
What is the InChIKey of N-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is COYWFXPRUDRSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-35-25-4-2-3-20-5-6-21(16-23(20)25)26(33)31-22-7-9-28(10-8-22)11-13-32(14-12-28)27(34)24-15-19(17-29)18-30-24/h2-4,15,18,21-22,30H,5-14,16H2,1H3,(H,31,33).
What are the key properties of N-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyano-1H-pyrrole-2-carbonyl)-3-azaspiro[5.5]undecan-9-yl]-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 171674548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).