(1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine

C32H39N3 — CID 132851129

IUPAC(1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine
SMILESCCC[C@]12c3ccc(N)cc3[C@]3(CCC)c4ccc(N)cc4[C@](CCC)(c4ccc(N)cc41)C23C
InChIInChI=1S/C32H39N3/c1-5-14-30-23-11-8-21(34)18-27(23)32(16-7-3)25-13-10-22(35)19-28(25)31(15-6-2,29(30,32)4)24-12-9-20(33)17-26(24)30/h8-13,17-19H,5-7,14-16,33-35H2,1-4H3/t29?,30-,31-,32-/m0/s1
InChIKeyUFVMRJFFHPAMRG-PTMYVKAOSA-N
MW465.69 g/mol
LogP7.04
Rot. Bonds6

About (1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine

(1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine (PubChem CID 132851129) has the molecular formula C32H39N3 and a molecular weight of 465.69 g/mol. Its IUPAC name is (1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine.

Molecular Properties

Compound Name(1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine
PubChem CID132851129
Molecular FormulaC32H39N3
Molecular Weight465.69 g/mol
Exact Mass465.31
IUPAC Name(1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine
SMILESCCC[C@]12c3ccc(N)cc3[C@]3(CCC)c4ccc(N)cc4[C@](CCC)(c4ccc(N)cc41)C23C
InChIInChI=1S/C32H39N3/c1-5-14-30-23-11-8-21(34)18-27(23)32(16-7-3)25-13-10-22(35)19-28(25)31(15-6-2,29(30,32)4)24-12-9-20(33)17-26(24)30/h8-13,17-19H,5-7,14-16,33-35H2,1-4H3/t29?,30-,31-,32-/m0/s1
InChIKeyUFVMRJFFHPAMRG-PTMYVKAOSA-N
XLogP7.04
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.69
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine?
The IUPAC name of (1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine (CID 132851129) is (1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine.
What is the SMILES notation for (1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine?
The canonical SMILES for (1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine is CCC[C@]12c3ccc(N)cc3[C@]3(CCC)c4ccc(N)cc4[C@](CCC)(c4ccc(N)cc41)C23C.
What is the InChIKey of (1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine?
The InChIKey is UFVMRJFFHPAMRG-PTMYVKAOSA-N. The full InChI is InChI=1S/C32H39N3/c1-5-14-30-23-11-8-21(34)18-27(23)32(16-7-3)25-13-10-22(35)19-28(25)31(15-6-2,29(30,32)4)24-12-9-20(33)17-26(24)30/h8-13,17-19H,5-7,14-16,33-35H2,1-4H3/t29?,30-,31-,32-/m0/s1.
What are the key properties of (1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine?
(1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine has a molecular weight of 465.69 g/mol, XLogP of 7.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,15S)-22-methyl-1,8,15-tripropylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-triamine is sourced from PubChem (CID 132851129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).