1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-ol

C29H41N3O3 — CID 130227130

IUPAC1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-ol
SMILESCOc1ccc(CN2CC3(CCC(c4ccc(O)cc4)(N(C)C)CC3)N(CC3CCC3)C2O)cc1
InChIInChI=1S/C29H41N3O3/c1-30(2)29(24-9-11-25(33)12-10-24)17-15-28(16-18-29)21-31(19-23-7-13-26(35-3)14-8-23)27(34)32(28)20-22-5-4-6-22/h7-14,22,27,33-34H,4-6,15-21H2,1-3H3
InChIKeyPHFXPTMUABBVME-UHFFFAOYSA-N
MW479.67 g/mol
LogP4.36
Rot. Bonds7

About 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-ol

1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-ol (PubChem CID 130227130) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-ol.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-ol
PubChem CID130227130
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-ol
SMILESCOc1ccc(CN2CC3(CCC(c4ccc(O)cc4)(N(C)C)CC3)N(CC3CCC3)C2O)cc1
InChIInChI=1S/C29H41N3O3/c1-30(2)29(24-9-11-25(33)12-10-24)17-15-28(16-18-29)21-31(19-23-7-13-26(35-3)14-8-23)27(34)32(28)20-22-5-4-6-22/h7-14,22,27,33-34H,4-6,15-21H2,1-3H3
InChIKeyPHFXPTMUABBVME-UHFFFAOYSA-N
XLogP4.36
TPSA59.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-ol?
The IUPAC name of 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-ol (CID 130227130) is 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-ol.
What is the SMILES notation for 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-ol?
The canonical SMILES for 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-ol is COc1ccc(CN2CC3(CCC(c4ccc(O)cc4)(N(C)C)CC3)N(CC3CCC3)C2O)cc1.
What is the InChIKey of 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-ol?
The InChIKey is PHFXPTMUABBVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-30(2)29(24-9-11-25(33)12-10-24)17-15-28(16-18-29)21-31(19-23-7-13-26(35-3)14-8-23)27(34)32(28)20-22-5-4-6-22/h7-14,22,27,33-34H,4-6,15-21H2,1-3H3.
What are the key properties of 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-ol?
1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-ol has a molecular weight of 479.67 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decan-2-ol is sourced from PubChem (CID 130227130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).