1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone

C30H37N3O2 — CID 143424318

IUPAC1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3c[nH]c5c3C=CCC=C5)CC4)c2O1
InChIInChI=1S/C30H37N3O2/c1-29(2)19-22-7-6-8-23(27(22)35-29)21-32-15-11-30(12-16-32)13-17-33(18-14-30)28(34)25-20-31-26-10-5-3-4-9-24(25)26/h4-10,20,31H,3,11-19,21H2,1-2H3
InChIKeyILONDHYYDNFFMO-UHFFFAOYSA-N
MW471.65 g/mol
LogP5.68
Rot. Bonds3

About 1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone

1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 143424318) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

Compound Name1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
PubChem CID143424318
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC Name1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3c[nH]c5c3C=CCC=C5)CC4)c2O1
InChIInChI=1S/C30H37N3O2/c1-29(2)19-22-7-6-8-23(27(22)35-29)21-32-15-11-30(12-16-32)13-17-33(18-14-30)28(34)25-20-31-26-10-5-3-4-9-24(25)26/h4-10,20,31H,3,11-19,21H2,1-2H3
InChIKeyILONDHYYDNFFMO-UHFFFAOYSA-N
XLogP5.68
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone with MolForge

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Related Compounds

7-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2,7-diazaspiro[3.5]nonane
CID 68966400
[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 68969472
[4-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]anilino] 2,2,2-trifluoroacetate
CID 87639134
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-amine
CID 64509514
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid
CID 65067171
N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 143736405
[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(thiadiazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 68967316
[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-9-(1-methylimidazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-5-yl] 2,2,2-trifluoroacetate
CID 68969476
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
CID 56895548
(3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
CID 95720126
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]cyclopropan-1-ol
CID 117311226
[9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 68971484

Frequently Asked Questions

What is the IUPAC name of 1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The IUPAC name of 1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 143424318) is 1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone.
What is the SMILES notation for 1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The canonical SMILES for 1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3c[nH]c5c3C=CCC=C5)CC4)c2O1.
What is the InChIKey of 1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The InChIKey is ILONDHYYDNFFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-29(2)19-22-7-6-8-23(27(22)35-29)21-32-15-11-30(12-16-32)13-17-33(18-14-30)28(34)25-20-31-26-10-5-3-4-9-24(25)26/h4-10,20,31H,3,11-19,21H2,1-2H3.
What are the key properties of 1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 471.65 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 143424318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).