1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea

C36H49N7O5S — CID 129305584

IUPAC1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea
SMILESC=CC1=C(/C=C\C)[C@H](Oc2ccc3nnc([C@@H]4CCCCN4C)n3c2)CC[C@@H]1NC(=O)Nc1cc(C(C)(C)C)cc(NS(C)(=O)=O)c1OC
InChIInChI=1S/C36H49N7O5S/c1-9-13-26-25(10-2)27(37-35(44)38-28-20-23(36(3,4)5)21-29(33(28)47-7)41-49(8,45)46)16-17-31(26)48-24-15-18-32-39-40-34(43(32)22-24)30-14-11-12-19-42(30)6/h9-10,13,15,18,20-22,27,30-31,41H,2,11-12,14,16-17,19H2,1,3-8H3,(H2,37,38,44)/b13-9-/t27-,30-,31+/m0/s1
InChIKeySOCHKEPQTLLIDI-KTZJJIAOSA-N
MW691.90 g/mol
LogP6.35
Rot. Bonds10

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea (PubChem CID 129305584) has the molecular formula C36H49N7O5S and a molecular weight of 691.90 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea
PubChem CID129305584
Molecular FormulaC36H49N7O5S
Molecular Weight691.90 g/mol
Exact Mass691.35
IUPAC Name1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea
SMILESC=CC1=C(/C=C\C)[C@H](Oc2ccc3nnc([C@@H]4CCCCN4C)n3c2)CC[C@@H]1NC(=O)Nc1cc(C(C)(C)C)cc(NS(C)(=O)=O)c1OC
InChIInChI=1S/C36H49N7O5S/c1-9-13-26-25(10-2)27(37-35(44)38-28-20-23(36(3,4)5)21-29(33(28)47-7)41-49(8,45)46)16-17-31(26)48-24-15-18-32-39-40-34(43(32)22-24)30-14-11-12-19-42(30)6/h9-10,13,15,18,20-22,27,30-31,41H,2,11-12,14,16-17,19H2,1,3-8H3,(H2,37,38,44)/b13-9-/t27-,30-,31+/m0/s1
InChIKeySOCHKEPQTLLIDI-KTZJJIAOSA-N
XLogP6.35
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.90
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea (CID 129305584) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea is C=CC1=C(/C=C\C)[C@H](Oc2ccc3nnc([C@@H]4CCCCN4C)n3c2)CC[C@@H]1NC(=O)Nc1cc(C(C)(C)C)cc(NS(C)(=O)=O)c1OC.
What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea?
The InChIKey is SOCHKEPQTLLIDI-KTZJJIAOSA-N. The full InChI is InChI=1S/C36H49N7O5S/c1-9-13-26-25(10-2)27(37-35(44)38-28-20-23(36(3,4)5)21-29(33(28)47-7)41-49(8,45)46)16-17-31(26)48-24-15-18-32-39-40-34(43(32)22-24)30-14-11-12-19-42(30)6/h9-10,13,15,18,20-22,27,30-31,41H,2,11-12,14,16-17,19H2,1,3-8H3,(H2,37,38,44)/b13-9-/t27-,30-,31+/m0/s1.
What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea?
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea has a molecular weight of 691.90 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[(1S,4R)-2-ethenyl-4-[[3-[(2S)-1-methylpiperidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-yl]urea is sourced from PubChem (CID 129305584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).