2-[4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol

C24H31N3O2 — CID 20970455

IUPAC2-[4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCOc1ccc(C2=NC3(CCN(C(C)C)CC3)NC(c3ccccc3O)C2)cc1
InChIInChI=1S/C24H31N3O2/c1-17(2)27-14-12-24(13-15-27)25-21(18-8-10-19(29-3)11-9-18)16-22(26-24)20-6-4-5-7-23(20)28/h4-11,17,22,26,28H,12-16H2,1-3H3
InChIKeySSLPVYTVCVFETK-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.12
Rot. Bonds4

About 2-[4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol

2-[4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (PubChem CID 20970455) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
PubChem CID20970455
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2-[4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCOc1ccc(C2=NC3(CCN(C(C)C)CC3)NC(c3ccccc3O)C2)cc1
InChIInChI=1S/C24H31N3O2/c1-17(2)27-14-12-24(13-15-27)25-21(18-8-10-19(29-3)11-9-18)16-22(26-24)20-6-4-5-7-23(20)28/h4-11,17,22,26,28H,12-16H2,1-3H3
InChIKeySSLPVYTVCVFETK-UHFFFAOYSA-N
XLogP4.12
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The IUPAC name of 2-[4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (CID 20970455) is 2-[4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is COc1ccc(C2=NC3(CCN(C(C)C)CC3)NC(c3ccccc3O)C2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The InChIKey is SSLPVYTVCVFETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-17(2)27-14-12-24(13-15-27)25-21(18-8-10-19(29-3)11-9-18)16-22(26-24)20-6-4-5-7-23(20)28/h4-11,17,22,26,28H,12-16H2,1-3H3.
What are the key properties of 2-[4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
2-[4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol has a molecular weight of 393.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is sourced from PubChem (CID 20970455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).