N-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide

C32H33Cl2N5O2 — CID 11353803

IUPACN-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide
SMILESCc1cccnc1[C@H]1CCC[C@@H](c2ncccc2C)N1Cc1ccc(CNC(=O)c2c(Cl)cncc2Cl)cc1CO
InChIInChI=1S/C32H33Cl2N5O2/c1-20-6-4-12-36-30(20)27-8-3-9-28(31-21(2)7-5-13-37-31)39(27)18-23-11-10-22(14-24(23)19-40)15-38-32(41)29-25(33)16-35-17-26(29)34/h4-7,10-14,16-17,27-28,40H,3,8-9,15,18-19H2,1-2H3,(H,38,41)/t27-,28+
InChIKeyNTSCEEGEQPPSTP-HNRBIFIRSA-N
MW590.56 g/mol
LogP6.69
Rot. Bonds8

About N-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide

N-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide (PubChem CID 11353803) has the molecular formula C32H33Cl2N5O2 and a molecular weight of 590.56 g/mol. Its IUPAC name is N-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide
PubChem CID11353803
Molecular FormulaC32H33Cl2N5O2
Molecular Weight590.56 g/mol
Exact Mass589.20
IUPAC NameN-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide
SMILESCc1cccnc1[C@H]1CCC[C@@H](c2ncccc2C)N1Cc1ccc(CNC(=O)c2c(Cl)cncc2Cl)cc1CO
InChIInChI=1S/C32H33Cl2N5O2/c1-20-6-4-12-36-30(20)27-8-3-9-28(31-21(2)7-5-13-37-31)39(27)18-23-11-10-22(14-24(23)19-40)15-38-32(41)29-25(33)16-35-17-26(29)34/h4-7,10-14,16-17,27-28,40H,3,8-9,15,18-19H2,1-2H3,(H,38,41)/t27-,28+
InChIKeyNTSCEEGEQPPSTP-HNRBIFIRSA-N
XLogP6.69
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.56
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide?
The IUPAC name of N-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide (CID 11353803) is N-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide.
What is the SMILES notation for N-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide?
The canonical SMILES for N-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide is Cc1cccnc1[C@H]1CCC[C@@H](c2ncccc2C)N1Cc1ccc(CNC(=O)c2c(Cl)cncc2Cl)cc1CO.
What is the InChIKey of N-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide?
The InChIKey is NTSCEEGEQPPSTP-HNRBIFIRSA-N. The full InChI is InChI=1S/C32H33Cl2N5O2/c1-20-6-4-12-36-30(20)27-8-3-9-28(31-21(2)7-5-13-37-31)39(27)18-23-11-10-22(14-24(23)19-40)15-38-32(41)29-25(33)16-35-17-26(29)34/h4-7,10-14,16-17,27-28,40H,3,8-9,15,18-19H2,1-2H3,(H,38,41)/t27-,28+.
What are the key properties of N-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide?
N-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide has a molecular weight of 590.56 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]methyl]-3,5-dichloropyridine-4-carboxamide is sourced from PubChem (CID 11353803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).