4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide

C38H44N6O6 — CID 139375036

IUPAC4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN[C@H]5CCOC5)cn4)c3C)c2C)ncc1CN[C@H]1CCOC1
InChIInChI=1S/C38H44N6O6/c1-23-29(7-5-9-31(23)43-37(45)33-15-35(47-3)25(19-41-33)17-39-27-11-13-49-21-27)30-8-6-10-32(24(30)2)44-38(46)34-16-36(48-4)26(20-42-34)18-40-28-12-14-50-22-28/h5-10,15-16,19-20,27-28,39-40H,11-14,17-18,21-22H2,1-4H3,(H,43,45)(H,44,46)/t27-,28-/m0/s1
InChIKeyDPNGHXHFYUSHAV-NSOVKSMOSA-N
MW680.81 g/mol
LogP5.04
Rot. Bonds13

About 4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide

4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide (PubChem CID 139375036) has the molecular formula C38H44N6O6 and a molecular weight of 680.81 g/mol. Its IUPAC name is 4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide
PubChem CID139375036
Molecular FormulaC38H44N6O6
Molecular Weight680.81 g/mol
Exact Mass680.33
IUPAC Name4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN[C@H]5CCOC5)cn4)c3C)c2C)ncc1CN[C@H]1CCOC1
InChIInChI=1S/C38H44N6O6/c1-23-29(7-5-9-31(23)43-37(45)33-15-35(47-3)25(19-41-33)17-39-27-11-13-49-21-27)30-8-6-10-32(24(30)2)44-38(46)34-16-36(48-4)26(20-42-34)18-40-28-12-14-50-22-28/h5-10,15-16,19-20,27-28,39-40H,11-14,17-18,21-22H2,1-4H3,(H,43,45)(H,44,46)/t27-,28-/m0/s1
InChIKeyDPNGHXHFYUSHAV-NSOVKSMOSA-N
XLogP5.04
TPSA144.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide?
The IUPAC name of 4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide (CID 139375036) is 4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide is COc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN[C@H]5CCOC5)cn4)c3C)c2C)ncc1CN[C@H]1CCOC1.
What is the InChIKey of 4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide?
The InChIKey is DPNGHXHFYUSHAV-NSOVKSMOSA-N. The full InChI is InChI=1S/C38H44N6O6/c1-23-29(7-5-9-31(23)43-37(45)33-15-35(47-3)25(19-41-33)17-39-27-11-13-49-21-27)30-8-6-10-32(24(30)2)44-38(46)34-16-36(48-4)26(20-42-34)18-40-28-12-14-50-22-28/h5-10,15-16,19-20,27-28,39-40H,11-14,17-18,21-22H2,1-4H3,(H,43,45)(H,44,46)/t27-,28-/m0/s1.
What are the key properties of 4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide?
4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 680.81 g/mol, XLogP of 5.04, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-[3-[[4-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[[(3S)-oxolan-3-yl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 139375036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).