4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C28H37N3O — CID 155600832

IUPAC4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
SMILESCC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(N)=O)cc3)CC2)C1
InChIInChI=1S/C28H37N3O/c1-20(2)24-6-3-4-7-25(24)26-8-5-15-31(26)23-18-28(19-23)13-16-30(17-14-28)22-11-9-21(10-12-22)27(29)32/h3-4,6-7,9-12,20,23,26H,5,8,13-19H2,1-2H3,(H2,29,32)/t26-/m0/s1
InChIKeyUPVXVSIBTTWEEV-SANMLTNESA-N
MW431.62 g/mol
LogP5.49
Rot. Bonds5

About 4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 155600832) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

Compound Name4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
PubChem CID155600832
Molecular FormulaC28H37N3O
Molecular Weight431.62 g/mol
Exact Mass431.29
IUPAC Name4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
SMILESCC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(N)=O)cc3)CC2)C1
InChIInChI=1S/C28H37N3O/c1-20(2)24-6-3-4-7-25(24)26-8-5-15-31(26)23-18-28(19-23)13-16-30(17-14-28)22-11-9-21(10-12-22)27(29)32/h3-4,6-7,9-12,20,23,26H,5,8,13-19H2,1-2H3,(H2,29,32)/t26-/m0/s1
InChIKeyUPVXVSIBTTWEEV-SANMLTNESA-N
XLogP5.49
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 175787499
4-[2-[4-propan-2-yl-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 166492066
4-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 175897025
methyl 4-[2-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoate
CID 175822007
7-deuterio-2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonane
CID 175904053
4-[2-[(3R)-3-(2-cyclopropylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 175898759
4-[6-[(2R)-4-(4-methoxybenzoyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide
CID 175897090
4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 175908256
2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[6,6,8,8-tetradeuterio-2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzoic acid
CID 164900255
tert-butyl 2-[4-benzyl-2-(2-propan-2-ylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166491953
tert-butyl 2-[4-(oxan-4-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166491900
5-[[5-methyl-2-[2-[2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-pyridinyl]oxy]-1H-pyrrolo[2,3-b]pyridine
CID 167047411

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?
The IUPAC name of 4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 155600832) is 4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.
What is the SMILES notation for 4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?
The canonical SMILES for 4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(N)=O)cc3)CC2)C1.
What is the InChIKey of 4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?
The InChIKey is UPVXVSIBTTWEEV-SANMLTNESA-N. The full InChI is InChI=1S/C28H37N3O/c1-20(2)24-6-3-4-7-25(24)26-8-5-15-31(26)23-18-28(19-23)13-16-30(17-14-28)22-11-9-21(10-12-22)27(29)32/h3-4,6-7,9-12,20,23,26H,5,8,13-19H2,1-2H3,(H2,29,32)/t26-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?
4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 431.62 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 155600832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).