N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C24H28N2O3 — CID 129347531

IUPACN-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(N[C@H]1CCO[C@]2(CCOC2)C1)N1CCc2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C24H28N2O3/c27-23(25-22-9-12-29-24(15-22)10-13-28-17-24)26-11-8-19-6-7-20(14-21(19)16-26)18-4-2-1-3-5-18/h1-7,14,22H,8-13,15-17H2,(H,25,27)/t22-,24+/m0/s1
InChIKeyIHRKHVAWFUGWEP-LADGPHEKSA-N
MW392.50 g/mol
LogP3.76
Rot. Bonds2

About N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 129347531) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID129347531
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC NameN-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(N[C@H]1CCO[C@]2(CCOC2)C1)N1CCc2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C24H28N2O3/c27-23(25-22-9-12-29-24(15-22)10-13-28-17-24)26-11-8-19-6-7-20(14-21(19)16-26)18-4-2-1-3-5-18/h1-7,14,22H,8-13,15-17H2,(H,25,27)/t22-,24+/m0/s1
InChIKeyIHRKHVAWFUGWEP-LADGPHEKSA-N
XLogP3.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 127731335
4-[(2,6-difluorophenyl)methyl]-N-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]piperidine-1-carboxamide
CID 129347551
1-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-3-(3-phenylcyclobutyl)urea
CID 124887284
3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018861
2-N,6-N-bis(2,6-dioxaspiro[4.5]decan-9-yl)pyridine-2,6-dicarboxamide
CID 166196304
N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-hydroxynaphthalene-2-carboxamide
CID 124883194
5-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)pyrazine-2-carboxylic acid
CID 120695909
N-(oxan-4-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
CID 110607356
4-(1,9-dioxaspiro[5.5]undecan-4-ylamino)-N-phenylpiperidine-1-carboxamide
CID 70742226
2-[2-(2,6-dioxaspiro[4.5]decan-9-ylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 120695926
1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea
CID 97255707
2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-3-phenylpropan-1-ol
CID 79899907

Frequently Asked Questions

What is the IUPAC name of N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 129347531) is N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(N[C@H]1CCO[C@]2(CCOC2)C1)N1CCc2ccc(-c3ccccc3)cc2C1.
What is the InChIKey of N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is IHRKHVAWFUGWEP-LADGPHEKSA-N. The full InChI is InChI=1S/C24H28N2O3/c27-23(25-22-9-12-29-24(15-22)10-13-28-17-24)26-11-8-19-6-7-20(14-21(19)16-26)18-4-2-1-3-5-18/h1-7,14,22H,8-13,15-17H2,(H,25,27)/t22-,24+/m0/s1.
What are the key properties of N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-7-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 129347531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).