3-[(1S)-1'-(3,3-dimethylbutyl)-3a-methylspiro[2,7a-dihydro-1H-indene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea

C27H47N3O — CID 143533043

IUPAC3-[(1S)-1'-(3,3-dimethylbutyl)-3a-methylspiro[2,7a-dihydro-1H-indene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)N[C@H]1CC2(CCN(CCC(C)(C)C)CC2)C2(C)C=CC=CC12)C(C)C
InChIInChI=1S/C27H47N3O/c1-20(2)30(21(3)4)24(31)28-23-19-27(26(8)12-10-9-11-22(23)26)14-17-29(18-15-27)16-13-25(5,6)7/h9-12,20-23H,13-19H2,1-8H3,(H,28,31)/t22?,23-,26?/m0/s1
InChIKeyYLMQGYXDRWVGSW-SBRHDKPSSA-N
MW429.69 g/mol
LogP5.85
Rot. Bonds5

About 3-[(1S)-1'-(3,3-dimethylbutyl)-3a-methylspiro[2,7a-dihydro-1H-indene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea

3-[(1S)-1'-(3,3-dimethylbutyl)-3a-methylspiro[2,7a-dihydro-1H-indene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea (PubChem CID 143533043) has the molecular formula C27H47N3O and a molecular weight of 429.69 g/mol. Its IUPAC name is 3-[(1S)-1'-(3,3-dimethylbutyl)-3a-methylspiro[2,7a-dihydro-1H-indene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-[(1S)-1'-(3,3-dimethylbutyl)-3a-methylspiro[2,7a-dihydro-1H-indene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea
PubChem CID143533043
Molecular FormulaC27H47N3O
Molecular Weight429.69 g/mol
Exact Mass429.37
IUPAC Name3-[(1S)-1'-(3,3-dimethylbutyl)-3a-methylspiro[2,7a-dihydro-1H-indene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)N[C@H]1CC2(CCN(CCC(C)(C)C)CC2)C2(C)C=CC=CC12)C(C)C
InChIInChI=1S/C27H47N3O/c1-20(2)30(21(3)4)24(31)28-23-19-27(26(8)12-10-9-11-22(23)26)14-17-29(18-15-27)16-13-25(5,6)7/h9-12,20-23H,13-19H2,1-8H3,(H,28,31)/t22?,23-,26?/m0/s1
InChIKeyYLMQGYXDRWVGSW-SBRHDKPSSA-N
XLogP5.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1'-(3,3-dimethylbutyl)-3a-methylspiro[2,7a-dihydro-1H-indene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-[(1S)-1'-(3,3-dimethylbutyl)-3a-methylspiro[2,7a-dihydro-1H-indene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea (CID 143533043) is 3-[(1S)-1'-(3,3-dimethylbutyl)-3a-methylspiro[2,7a-dihydro-1H-indene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-[(1S)-1'-(3,3-dimethylbutyl)-3a-methylspiro[2,7a-dihydro-1H-indene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-[(1S)-1'-(3,3-dimethylbutyl)-3a-methylspiro[2,7a-dihydro-1H-indene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea is CC(C)N(C(=O)N[C@H]1CC2(CCN(CCC(C)(C)C)CC2)C2(C)C=CC=CC12)C(C)C.
What is the InChIKey of 3-[(1S)-1'-(3,3-dimethylbutyl)-3a-methylspiro[2,7a-dihydro-1H-indene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea?
The InChIKey is YLMQGYXDRWVGSW-SBRHDKPSSA-N. The full InChI is InChI=1S/C27H47N3O/c1-20(2)30(21(3)4)24(31)28-23-19-27(26(8)12-10-9-11-22(23)26)14-17-29(18-15-27)16-13-25(5,6)7/h9-12,20-23H,13-19H2,1-8H3,(H,28,31)/t22?,23-,26?/m0/s1.
What are the key properties of 3-[(1S)-1'-(3,3-dimethylbutyl)-3a-methylspiro[2,7a-dihydro-1H-indene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea?
3-[(1S)-1'-(3,3-dimethylbutyl)-3a-methylspiro[2,7a-dihydro-1H-indene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea has a molecular weight of 429.69 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1'-(3,3-dimethylbutyl)-3a-methylspiro[2,7a-dihydro-1H-indene-3,4'-piperidine]-1-yl]-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 143533043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).