N-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide

C48H66N8O7 — CID 142122403

IUPACN-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide
SMILESCCC(C)C(NC(=O)c1cc(-c2cc(C(=O)NCc3cccc(OC)c3OC)nc(C(=O)N3CCCC3CN3CCCC3)c2)cc(C(=O)N2CCCC2CN2CCCC2)n1)C(C)O
InChIInChI=1S/C48H66N8O7/c1-6-31(2)43(32(3)57)52-46(59)39-25-35(27-41(51-39)48(61)56-23-13-16-37(56)30-54-20-9-10-21-54)34-24-38(45(58)49-28-33-14-11-17-42(62-4)44(33)63-5)50-40(26-34)47(60)55-22-12-15-36(55)29-53-18-7-8-19-53/h11,14,17,24-27,31-32,36-37,43,57H,6-10,12-13,15-16,18-23,28-30H2,1-5H3,(H,49,58)(H,52,59)
InChIKeyQULGYVLNNCKDSL-UHFFFAOYSA-N
MW867.11 g/mol
LogP5.02
Rot. Bonds17

About N-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide

N-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 142122403) has the molecular formula C48H66N8O7 and a molecular weight of 867.11 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide
PubChem CID142122403
Molecular FormulaC48H66N8O7
Molecular Weight867.11 g/mol
Exact Mass866.51
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide
SMILESCCC(C)C(NC(=O)c1cc(-c2cc(C(=O)NCc3cccc(OC)c3OC)nc(C(=O)N3CCCC3CN3CCCC3)c2)cc(C(=O)N2CCCC2CN2CCCC2)n1)C(C)O
InChIInChI=1S/C48H66N8O7/c1-6-31(2)43(32(3)57)52-46(59)39-25-35(27-41(51-39)48(61)56-23-13-16-37(56)30-54-20-9-10-21-54)34-24-38(45(58)49-28-33-14-11-17-42(62-4)44(33)63-5)50-40(26-34)47(60)55-22-12-15-36(55)29-53-18-7-8-19-53/h11,14,17,24-27,31-32,36-37,43,57H,6-10,12-13,15-16,18-23,28-30H2,1-5H3,(H,49,58)(H,52,59)
InChIKeyQULGYVLNNCKDSL-UHFFFAOYSA-N
XLogP5.02
TPSA169.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.11
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide with MolForge

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Related Compounds

2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid
CID 142122373
2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid
CID 85333816
1-[(2,3-dimethoxyphenyl)methyl]-4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazine
CID 97159129
N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[1-(pyridazine-3-carbonyl)pyrrolidin-2-yl]pyrimidine-4-carboxamide
CID 54712024
(2R)-N-[(2,3-dimethoxyphenyl)methyl]-2-(2-morpholin-4-ylethyl)piperidine-1-carboxamide
CID 126441822
N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(ethoxymethyl)pyrrolidine-1-carboxamide
CID 122570060
2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone
CID 68628383
[2-(aminomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 119469424
1-[(2,3-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 23884997
(2R)-N-(2-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95045652
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848176

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide (CID 142122403) is N-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide is CCC(C)C(NC(=O)c1cc(-c2cc(C(=O)NCc3cccc(OC)c3OC)nc(C(=O)N3CCCC3CN3CCCC3)c2)cc(C(=O)N2CCCC2CN2CCCC2)n1)C(C)O.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is QULGYVLNNCKDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N8O7/c1-6-31(2)43(32(3)57)52-46(59)39-25-35(27-41(51-39)48(61)56-23-13-16-37(56)30-54-20-9-10-21-54)34-24-38(45(58)49-28-33-14-11-17-42(62-4)44(33)63-5)50-40(26-34)47(60)55-22-12-15-36(55)29-53-18-7-8-19-53/h11,14,17,24-27,31-32,36-37,43,57H,6-10,12-13,15-16,18-23,28-30H2,1-5H3,(H,49,58)(H,52,59).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide?
N-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 867.11 g/mol, XLogP of 5.02, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 142122403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).