(2S)-N-[5-[4-(3-hydroxyphenyl)piperidin-1-yl]-5-methylhexan-3-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C30H42N2O3 — CID 66862493

IUPAC(2S)-N-[5-[4-(3-hydroxyphenyl)piperidin-1-yl]-5-methylhexan-3-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCCC(CC(C)(C)N1CCC(c2cccc(O)c2)CC1)NC(=O)[C@H]1CCc2cc(OC)ccc2C1
InChIInChI=1S/C30H42N2O3/c1-5-26(31-29(34)25-10-9-24-19-28(35-4)12-11-23(24)17-25)20-30(2,3)32-15-13-21(14-16-32)22-7-6-8-27(33)18-22/h6-8,11-12,18-19,21,25-26,33H,5,9-10,13-17,20H2,1-4H3,(H,31,34)/t25-,26?/m0/s1
InChIKeyUJDCPVQJCCMKIL-PMCHYTPCSA-N
MW478.68 g/mol
LogP5.45
Rot. Bonds8

About (2S)-N-[5-[4-(3-hydroxyphenyl)piperidin-1-yl]-5-methylhexan-3-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide

(2S)-N-[5-[4-(3-hydroxyphenyl)piperidin-1-yl]-5-methylhexan-3-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 66862493) has the molecular formula C30H42N2O3 and a molecular weight of 478.68 g/mol. Its IUPAC name is (2S)-N-[5-[4-(3-hydroxyphenyl)piperidin-1-yl]-5-methylhexan-3-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-[4-(3-hydroxyphenyl)piperidin-1-yl]-5-methylhexan-3-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID66862493
Molecular FormulaC30H42N2O3
Molecular Weight478.68 g/mol
Exact Mass478.32
IUPAC Name(2S)-N-[5-[4-(3-hydroxyphenyl)piperidin-1-yl]-5-methylhexan-3-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCCC(CC(C)(C)N1CCC(c2cccc(O)c2)CC1)NC(=O)[C@H]1CCc2cc(OC)ccc2C1
InChIInChI=1S/C30H42N2O3/c1-5-26(31-29(34)25-10-9-24-19-28(35-4)12-11-23(24)17-25)20-30(2,3)32-15-13-21(14-16-32)22-7-6-8-27(33)18-22/h6-8,11-12,18-19,21,25-26,33H,5,9-10,13-17,20H2,1-4H3,(H,31,34)/t25-,26?/m0/s1
InChIKeyUJDCPVQJCCMKIL-PMCHYTPCSA-N
XLogP5.45
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[4-(3-hydroxyphenyl)piperidin-1-yl]-5-methylhexan-3-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of (2S)-N-[5-[4-(3-hydroxyphenyl)piperidin-1-yl]-5-methylhexan-3-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 66862493) is (2S)-N-[5-[4-(3-hydroxyphenyl)piperidin-1-yl]-5-methylhexan-3-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-[4-(3-hydroxyphenyl)piperidin-1-yl]-5-methylhexan-3-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for (2S)-N-[5-[4-(3-hydroxyphenyl)piperidin-1-yl]-5-methylhexan-3-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide is CCC(CC(C)(C)N1CCC(c2cccc(O)c2)CC1)NC(=O)[C@H]1CCc2cc(OC)ccc2C1.
What is the InChIKey of (2S)-N-[5-[4-(3-hydroxyphenyl)piperidin-1-yl]-5-methylhexan-3-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is UJDCPVQJCCMKIL-PMCHYTPCSA-N. The full InChI is InChI=1S/C30H42N2O3/c1-5-26(31-29(34)25-10-9-24-19-28(35-4)12-11-23(24)17-25)20-30(2,3)32-15-13-21(14-16-32)22-7-6-8-27(33)18-22/h6-8,11-12,18-19,21,25-26,33H,5,9-10,13-17,20H2,1-4H3,(H,31,34)/t25-,26?/m0/s1.
What are the key properties of (2S)-N-[5-[4-(3-hydroxyphenyl)piperidin-1-yl]-5-methylhexan-3-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
(2S)-N-[5-[4-(3-hydroxyphenyl)piperidin-1-yl]-5-methylhexan-3-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 478.68 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[4-(3-hydroxyphenyl)piperidin-1-yl]-5-methylhexan-3-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 66862493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).