N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide

C23H30N4O3 — CID 3233808

IUPACN-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2cccn2C)CC3)cc1
InChIInChI=1S/C23H30N4O3/c1-25-13-3-4-20(25)21(28)26-14-9-23(10-15-26)11-16-27(17-12-23)22(29)24-18-5-7-19(30-2)8-6-18/h3-8,13H,9-12,14-17H2,1-2H3,(H,24,29)
InChIKeyNZNZLMHZIIKWQQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.58
Rot. Bonds3

About N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide

N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide (PubChem CID 3233808) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide
PubChem CID3233808
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC NameN-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2cccn2C)CC3)cc1
InChIInChI=1S/C23H30N4O3/c1-25-13-3-4-20(25)21(28)26-14-9-23(10-15-26)11-16-27(17-12-23)22(29)24-18-5-7-19(30-2)8-6-18/h3-8,13H,9-12,14-17H2,1-2H3,(H,24,29)
InChIKeyNZNZLMHZIIKWQQ-UHFFFAOYSA-N
XLogP3.58
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide (CID 3233808) is N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide is COc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2cccn2C)CC3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The InChIKey is NZNZLMHZIIKWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-25-13-3-4-20(25)21(28)26-14-9-23(10-15-26)11-16-27(17-12-23)22(29)24-18-5-7-19(30-2)8-6-18/h3-8,13H,9-12,14-17H2,1-2H3,(H,24,29).
What are the key properties of N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide?
N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 3233808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).