(1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide

C23H38N4O2 — CID 157012705

IUPAC(1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCc2ccncc2C)C[C@H]1NC1CCN(C)CC1
InChIInChI=1S/C23H38N4O2/c1-4-13-29-22-6-5-18(14-21(22)26-20-8-11-27(3)12-9-20)23(28)25-16-19-7-10-24-15-17(19)2/h7,10,15,18,20-22,26H,4-6,8-9,11-14,16H2,1-3H3,(H,25,28)/t18-,21+,22+/m0/s1
InChIKeyGZGSRLHBCJXVDR-VLCRHTCISA-N
MW402.58 g/mol
LogP2.65
Rot. Bonds8

About (1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide

(1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide (PubChem CID 157012705) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is (1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide
PubChem CID157012705
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name(1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCc2ccncc2C)C[C@H]1NC1CCN(C)CC1
InChIInChI=1S/C23H38N4O2/c1-4-13-29-22-6-5-18(14-21(22)26-20-8-11-27(3)12-9-20)23(28)25-16-19-7-10-24-15-17(19)2/h7,10,15,18,20-22,26H,4-6,8-9,11-14,16H2,1-3H3,(H,25,28)/t18-,21+,22+/m0/s1
InChIKeyGZGSRLHBCJXVDR-VLCRHTCISA-N
XLogP2.65
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide (CID 157012705) is (1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide is CCCO[C@@H]1CC[C@H](C(=O)NCc2ccncc2C)C[C@H]1NC1CCN(C)CC1.
What is the InChIKey of (1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide?
The InChIKey is GZGSRLHBCJXVDR-VLCRHTCISA-N. The full InChI is InChI=1S/C23H38N4O2/c1-4-13-29-22-6-5-18(14-21(22)26-20-8-11-27(3)12-9-20)23(28)25-16-19-7-10-24-15-17(19)2/h7,10,15,18,20-22,26H,4-6,8-9,11-14,16H2,1-3H3,(H,25,28)/t18-,21+,22+/m0/s1.
What are the key properties of (1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide?
(1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide has a molecular weight of 402.58 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 157012705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).