8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-3-[2-(prop-2-enylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one

C30H40N4O — CID 25190616

IUPAC8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-3-[2-(prop-2-enylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC=CCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIInChI=1S/C30H40N4O/c1-4-18-31-19-22-33-23-34(24-10-6-5-7-11-24)30(28(33)35)16-20-32(21-17-30)27-14-15-29(2,3)26-13-9-8-12-25(26)27/h4-13,27,31H,1,14-23H2,2-3H3
InChIKeyNJGHPWBZRUJKIQ-UHFFFAOYSA-N
MW472.68 g/mol
LogP4.72
Rot. Bonds7

About 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-3-[2-(prop-2-enylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one

8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-3-[2-(prop-2-enylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190616) has the molecular formula C30H40N4O and a molecular weight of 472.68 g/mol. Its IUPAC name is 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-3-[2-(prop-2-enylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-3-[2-(prop-2-enylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25190616
Molecular FormulaC30H40N4O
Molecular Weight472.68 g/mol
Exact Mass472.32
IUPAC Name8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-3-[2-(prop-2-enylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESC=CCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIInChI=1S/C30H40N4O/c1-4-18-31-19-22-33-23-34(24-10-6-5-7-11-24)30(28(33)35)16-20-32(21-17-30)27-14-15-29(2,3)26-13-9-8-12-25(26)27/h4-13,27,31H,1,14-23H2,2-3H3
InChIKeyNJGHPWBZRUJKIQ-UHFFFAOYSA-N
XLogP4.72
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.68
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-3-[2-(prop-2-enylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-3-[2-(prop-2-enylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190616) is 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-3-[2-(prop-2-enylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-3-[2-(prop-2-enylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-3-[2-(prop-2-enylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one is C=CCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O.
What is the InChIKey of 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-3-[2-(prop-2-enylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is NJGHPWBZRUJKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O/c1-4-18-31-19-22-33-23-34(24-10-6-5-7-11-24)30(28(33)35)16-20-32(21-17-30)27-14-15-29(2,3)26-13-9-8-12-25(26)27/h4-13,27,31H,1,14-23H2,2-3H3.
What are the key properties of 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-3-[2-(prop-2-enylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one?
8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-3-[2-(prop-2-enylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 472.68 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-3-[2-(prop-2-enylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).