N-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide

C24H38N2O2 — CID 177144137

IUPACN-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
SMILESCC(C)C1=C2C3=CC=C(C(=O)NCCCN(C)C)CC(O)C3CCC2(C)CC1
InChIInChI=1S/C24H38N2O2/c1-16(2)18-9-11-24(3)12-10-19-20(22(18)24)8-7-17(15-21(19)27)23(28)25-13-6-14-26(4)5/h7-8,16,19,21,27H,6,9-15H2,1-5H3,(H,25,28)
InChIKeyZAQLTMLKKVVVDW-UHFFFAOYSA-N
MW386.58 g/mol
LogP3.83
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide

N-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide (PubChem CID 177144137) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
PubChem CID177144137
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC NameN-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
SMILESCC(C)C1=C2C3=CC=C(C(=O)NCCCN(C)C)CC(O)C3CCC2(C)CC1
InChIInChI=1S/C24H38N2O2/c1-16(2)18-9-11-24(3)12-10-19-20(22(18)24)8-7-17(15-21(19)27)23(28)25-13-6-14-26(4)5/h7-8,16,19,21,27H,6,9-15H2,1-5H3,(H,25,28)
InChIKeyZAQLTMLKKVVVDW-UHFFFAOYSA-N
XLogP3.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 150400233
5-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-1-N,1-N-dipropylcyclohexa-1,3-diene-1,3,5-tricarboxamide
CID 150408517
2-amino-N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]propanamide
CID 177144148
6-hydroxy-N,3a-dimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
CID 177144222
6-hydroxy-N,N,3a-trimethyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
CID 177144269
N-[[(3aS,5aR,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl]methyl]cyclobutanecarboxamide
CID 177144273
6-hydroxy-N-(2-hydroxyethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide
CID 177144293
2-amino-N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]acetamide
CID 177144313

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide (CID 177144137) is N-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide is CC(C)C1=C2C3=CC=C(C(=O)NCCCN(C)C)CC(O)C3CCC2(C)CC1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide?
The InChIKey is ZAQLTMLKKVVVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O2/c1-16(2)18-9-11-24(3)12-10-19-20(22(18)24)8-7-17(15-21(19)27)23(28)25-13-6-14-26(4)5/h7-8,16,19,21,27H,6,9-15H2,1-5H3,(H,25,28).
What are the key properties of N-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide?
N-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide has a molecular weight of 386.58 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carboxamide is sourced from PubChem (CID 177144137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).