(5R)-N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide

C22H28N4O3 — CID 3232689

IUPAC(5R)-N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4cccn4C)C3)C2)cc1
InChIInChI=1S/C22H28N4O3/c1-24-12-3-5-19(24)20(27)25-13-4-10-22(15-25)11-14-26(16-22)21(28)23-17-6-8-18(29-2)9-7-17/h3,5-9,12H,4,10-11,13-16H2,1-2H3,(H,23,28)/t22-/m1/s1
InChIKeyBSENUPYAKZLRTH-JOCHJYFZSA-N
MW396.49 g/mol
LogP3.19
Rot. Bonds3

About (5R)-N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide

(5R)-N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide (PubChem CID 3232689) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (5R)-N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide.

Molecular Properties

Compound Name(5R)-N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide
PubChem CID3232689
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(5R)-N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4cccn4C)C3)C2)cc1
InChIInChI=1S/C22H28N4O3/c1-24-12-3-5-19(24)20(27)25-13-4-10-22(15-25)11-14-26(16-22)21(28)23-17-6-8-18(29-2)9-7-17/h3,5-9,12H,4,10-11,13-16H2,1-2H3,(H,23,28)/t22-/m1/s1
InChIKeyBSENUPYAKZLRTH-JOCHJYFZSA-N
XLogP3.19
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide?
The IUPAC name of (5R)-N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide (CID 3232689) is (5R)-N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide.
What is the SMILES notation for (5R)-N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide?
The canonical SMILES for (5R)-N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide is COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4cccn4C)C3)C2)cc1.
What is the InChIKey of (5R)-N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide?
The InChIKey is BSENUPYAKZLRTH-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-24-12-3-5-19(24)20(27)25-13-4-10-22(15-25)11-14-26(16-22)21(28)23-17-6-8-18(29-2)9-7-17/h3,5-9,12H,4,10-11,13-16H2,1-2H3,(H,23,28)/t22-/m1/s1.
What are the key properties of (5R)-N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide?
(5R)-N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(4-methoxyphenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide is sourced from PubChem (CID 3232689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).