bis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol

C62H81IN10O13 — CID 159165542

IUPACbis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NC2CCOCC2)C1.C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NC2CCOCC2)C1.IC1CCOCC1.OC1CCOCC1
InChIInChI=1S/2C26H31N5O5.C5H9IO.C5H10O2/c2*1-4-23(32)30-10-7-19(16-30)31-26(28-18-8-11-36-12-9-18)24(25(27)33)22(29-31)6-5-17-13-20(34-2)15-21(14-17)35-3;2*6-5-1-3-7-4-2-5/h2*4,13-15,18-19,28H,1,7-12,16H2,2-3H3,(H2,27,33);5H,1-4H2;5-6H,1-4H2/t2*19-;;/m00../s1
InChIKeyKLACWOPEYXIVPZ-XHSAPXASSA-N
MW1301.29 g/mol
LogP5.66
Rot. Bonds14

About bis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol

bis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol (PubChem CID 159165542) has the molecular formula C62H81IN10O13 and a molecular weight of 1301.29 g/mol. Its IUPAC name is bis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol.

Molecular Properties

Compound Namebis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol
PubChem CID159165542
Molecular FormulaC62H81IN10O13
Molecular Weight1301.29 g/mol
Exact Mass1300.50
IUPAC Namebis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NC2CCOCC2)C1.C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NC2CCOCC2)C1.IC1CCOCC1.OC1CCOCC1
InChIInChI=1S/2C26H31N5O5.C5H9IO.C5H10O2/c2*1-4-23(32)30-10-7-19(16-30)31-26(28-18-8-11-36-12-9-18)24(25(27)33)22(29-31)6-5-17-13-20(34-2)15-21(14-17)35-3;2*6-5-1-3-7-4-2-5/h2*4,13-15,18-19,28H,1,7-12,16H2,2-3H3,(H2,27,33);5H,1-4H2;5-6H,1-4H2/t2*19-;;/m00../s1
InChIKeyKLACWOPEYXIVPZ-XHSAPXASSA-N
XLogP5.66
TPSA280.57 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.29
LogP ≤ 55.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;bis(5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide)
CID 158370992
3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-5-(2-morpholin-4-ylethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 160668949
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 134366109
3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide
CID 160668948
3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid
CID 175251735
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734922
4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide
CID 174223191
1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175459181
3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161247071
1-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridin-7-yl]-4-methoxybutan-1-one
CID 175459261
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide
CID 175275090
tert-butyl (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 134366088

Frequently Asked Questions

What is the IUPAC name of bis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol?
The IUPAC name of bis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol (CID 159165542) is bis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol.
What is the SMILES notation for bis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol?
The canonical SMILES for bis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol is C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NC2CCOCC2)C1.C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NC2CCOCC2)C1.IC1CCOCC1.OC1CCOCC1.
What is the InChIKey of bis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol?
The InChIKey is KLACWOPEYXIVPZ-XHSAPXASSA-N. The full InChI is InChI=1S/2C26H31N5O5.C5H9IO.C5H10O2/c2*1-4-23(32)30-10-7-19(16-30)31-26(28-18-8-11-36-12-9-18)24(25(27)33)22(29-31)6-5-17-13-20(34-2)15-21(14-17)35-3;2*6-5-1-3-7-4-2-5/h2*4,13-15,18-19,28H,1,7-12,16H2,2-3H3,(H2,27,33);5H,1-4H2;5-6H,1-4H2/t2*19-;;/m00../s1.
What are the key properties of bis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol?
bis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol has a molecular weight of 1301.29 g/mol, XLogP of 5.66, 14 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol is sourced from PubChem (CID 159165542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).