(1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine

C36H57NO3 — CID 57028072

IUPAC(1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine
SMILESCCCCCCCCCO[C@@]1(N(C)CCCCCCC)C[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C36H57NO3/c1-4-6-8-10-11-13-21-27-40-36(37(3)26-20-12-9-7-5-2)29-34(38-30-32-22-16-14-17-23-32)28-35(36)39-31-33-24-18-15-19-25-33/h14-19,22-25,34-35H,4-13,20-21,26-31H2,1-3H3/t34-,35+,36-/m0/s1
InChIKeyOKVPTPMNRKHYDC-PDHQKIGBSA-N
MW551.86 g/mol
LogP9.32
Rot. Bonds22

About (1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine

(1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine (PubChem CID 57028072) has the molecular formula C36H57NO3 and a molecular weight of 551.86 g/mol. Its IUPAC name is (1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine.

Molecular Properties

Compound Name(1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine
PubChem CID57028072
Molecular FormulaC36H57NO3
Molecular Weight551.86 g/mol
Exact Mass551.43
IUPAC Name(1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine
SMILESCCCCCCCCCO[C@@]1(N(C)CCCCCCC)C[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C36H57NO3/c1-4-6-8-10-11-13-21-27-40-36(37(3)26-20-12-9-7-5-2)29-34(38-30-32-22-16-14-17-23-32)28-35(36)39-31-33-24-18-15-19-25-33/h14-19,22-25,34-35H,4-13,20-21,26-31H2,1-3H3/t34-,35+,36-/m0/s1
InChIKeyOKVPTPMNRKHYDC-PDHQKIGBSA-N
XLogP9.32
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.86
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine with MolForge

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Related Compounds

(4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365243
(4aS,7S,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365752
(4aS,7S,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365803
(4aS,7R,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97950223
ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate
CID 164670029
[2,3,4-Tris(benzyloxy)-5-(dimethylamino)cyclopentyl]methyl acetate
CID 561088
N-methyl-2-octoxy-3,5-bis(phenylmethoxy)cyclopentan-1-amine
CID 20374865
2-heptoxy-N-methyl-N-octyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine
CID 20374868
2-Methyl-1-[2-(methylamino)-3,5-bis(phenylmethoxy)cyclopentyl]oxyheptan-2-ol
CID 20374870
2-[Ethyl(hexyl)amino]-3,5-bis(phenylmethoxy)cyclopentan-1-ol
CID 20374871
6-[[2-Heptoxy-3,5-bis(phenylmethoxy)cyclopentyl]-methylamino]hexanoic acid
CID 20374872
Ethyl 7-[[2-heptoxy-3,5-bis(phenylmethoxy)cyclopentyl]-methylamino]heptanoate
CID 20374873

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine?
The IUPAC name of (1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine (CID 57028072) is (1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine.
What is the SMILES notation for (1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine?
The canonical SMILES for (1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine is CCCCCCCCCO[C@@]1(N(C)CCCCCCC)C[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1.
What is the InChIKey of (1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine?
The InChIKey is OKVPTPMNRKHYDC-PDHQKIGBSA-N. The full InChI is InChI=1S/C36H57NO3/c1-4-6-8-10-11-13-21-27-40-36(37(3)26-20-12-9-7-5-2)29-34(38-30-32-22-16-14-17-23-32)28-35(36)39-31-33-24-18-15-19-25-33/h14-19,22-25,34-35H,4-13,20-21,26-31H2,1-3H3/t34-,35+,36-/m0/s1.
What are the key properties of (1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine?
(1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine has a molecular weight of 551.86 g/mol, XLogP of 9.32, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-heptyl-N-methyl-1-nonoxy-2,4-bis(phenylmethoxy)cyclopentan-1-amine is sourced from PubChem (CID 57028072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).