N-[[5-[(2S)-6-aminohexan-2-yl]-2-chlorophenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine

C30H36ClN3O — CID 129241536

IUPACN-[[5-[(2S)-6-aminohexan-2-yl]-2-chlorophenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine
SMILESC[C@@H](CCCCN)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C30H36ClN3O/c1-21(6-4-5-16-32)22-9-12-28(31)23(18-22)19-34-30(14-15-30)27-20-33-17-13-25(27)26-7-2-3-8-29(26)35-24-10-11-24/h2-3,7-9,12-13,17-18,20-21,24,34H,4-6,10-11,14-16,19,32H2,1H3/t21-/m0/s1
InChIKeyCRZCJLMNXUWQAT-NRFANRHFSA-N
MW490.09 g/mol
LogP6.95
Rot. Bonds12

About N-[[5-[(2S)-6-aminohexan-2-yl]-2-chlorophenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine

N-[[5-[(2S)-6-aminohexan-2-yl]-2-chlorophenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine (PubChem CID 129241536) has the molecular formula C30H36ClN3O and a molecular weight of 490.09 g/mol. Its IUPAC name is N-[[5-[(2S)-6-aminohexan-2-yl]-2-chlorophenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine.

Molecular Properties

Compound NameN-[[5-[(2S)-6-aminohexan-2-yl]-2-chlorophenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine
PubChem CID129241536
Molecular FormulaC30H36ClN3O
Molecular Weight490.09 g/mol
Exact Mass489.25
IUPAC NameN-[[5-[(2S)-6-aminohexan-2-yl]-2-chlorophenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine
SMILESC[C@@H](CCCCN)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C30H36ClN3O/c1-21(6-4-5-16-32)22-9-12-28(31)23(18-22)19-34-30(14-15-30)27-20-33-17-13-25(27)26-7-2-3-8-29(26)35-24-10-11-24/h2-3,7-9,12-13,17-18,20-21,24,34H,4-6,10-11,14-16,19,32H2,1H3/t21-/m0/s1
InChIKeyCRZCJLMNXUWQAT-NRFANRHFSA-N
XLogP6.95
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.09
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2S)-6-aminohexan-2-yl]-2-chlorophenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine?
The IUPAC name of N-[[5-[(2S)-6-aminohexan-2-yl]-2-chlorophenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine (CID 129241536) is N-[[5-[(2S)-6-aminohexan-2-yl]-2-chlorophenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine.
What is the SMILES notation for N-[[5-[(2S)-6-aminohexan-2-yl]-2-chlorophenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine?
The canonical SMILES for N-[[5-[(2S)-6-aminohexan-2-yl]-2-chlorophenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine is C[C@@H](CCCCN)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of N-[[5-[(2S)-6-aminohexan-2-yl]-2-chlorophenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine?
The InChIKey is CRZCJLMNXUWQAT-NRFANRHFSA-N. The full InChI is InChI=1S/C30H36ClN3O/c1-21(6-4-5-16-32)22-9-12-28(31)23(18-22)19-34-30(14-15-30)27-20-33-17-13-25(27)26-7-2-3-8-29(26)35-24-10-11-24/h2-3,7-9,12-13,17-18,20-21,24,34H,4-6,10-11,14-16,19,32H2,1H3/t21-/m0/s1.
What are the key properties of N-[[5-[(2S)-6-aminohexan-2-yl]-2-chlorophenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine?
N-[[5-[(2S)-6-aminohexan-2-yl]-2-chlorophenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine has a molecular weight of 490.09 g/mol, XLogP of 6.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2S)-6-aminohexan-2-yl]-2-chlorophenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine is sourced from PubChem (CID 129241536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).