N-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C30H29Cl2N5O5 — CID 118615871

IUPACN-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc(-c2cc3c(cc2OC)OCc2c(C(=O)N(C)C(C)(C)C)nn(-c4cc(Cl)cc(Cl)c4)c2-3)cc(C(N)=O)n1
InChIInChI=1S/C30H29Cl2N5O5/c1-30(2,3)36(4)29(39)26-21-14-42-24-13-23(40-5)19(15-7-22(28(33)38)34-25(8-15)41-6)12-20(24)27(21)37(35-26)18-10-16(31)9-17(32)11-18/h7-13H,14H2,1-6H3,(H2,33,38)
InChIKeyYGCTXIXVLHQEPW-UHFFFAOYSA-N
MW610.50 g/mol
LogP5.79
Rot. Bonds6

About N-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615871) has the molecular formula C30H29Cl2N5O5 and a molecular weight of 610.50 g/mol. Its IUPAC name is N-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID118615871
Molecular FormulaC30H29Cl2N5O5
Molecular Weight610.50 g/mol
Exact Mass609.15
IUPAC NameN-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc(-c2cc3c(cc2OC)OCc2c(C(=O)N(C)C(C)(C)C)nn(-c4cc(Cl)cc(Cl)c4)c2-3)cc(C(N)=O)n1
InChIInChI=1S/C30H29Cl2N5O5/c1-30(2,3)36(4)29(39)26-21-14-42-24-13-23(40-5)19(15-7-22(28(33)38)34-25(8-15)41-6)12-20(24)27(21)37(35-26)18-10-16(31)9-17(32)11-18/h7-13H,14H2,1-6H3,(H2,33,38)
InChIKeyYGCTXIXVLHQEPW-UHFFFAOYSA-N
XLogP5.79
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.50
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid
CID 118615250
N-tert-butyl-1-(3,5-dichlorophenyl)-8-[3-fluoro-5-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615273
N-tert-butyl-8-(3-cyanopyrazin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615885
N-tert-butyl-1-(3,5-dichlorophenyl)-8-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615221
N-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615248
N-tert-butyl-8-(5-carbamoyl-1-oxidopyridin-1-ium-3-yl)-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615609
N-tert-butyl-8-(2-cyano-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615229
N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 170971844
N-(2-cyanopropan-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615302
N-tert-butyl-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-8-(1-methylpyrazol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615276
N-tert-butyl-7-methoxy-N-methyl-8-pyrimidin-5-yl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056510
8-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;N-tert-butyl-8-(4-carbamoylpyrimidin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;N-tert-butyl-8-(4-cyanopyrimidin-2-yl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;N-tert-butyl-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide;2-chloropyrimidine-4-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157466748

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615871) is N-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc(-c2cc3c(cc2OC)OCc2c(C(=O)N(C)C(C)(C)C)nn(-c4cc(Cl)cc(Cl)c4)c2-3)cc(C(N)=O)n1.
What is the InChIKey of N-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is YGCTXIXVLHQEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N5O5/c1-30(2,3)36(4)29(39)26-21-14-42-24-13-23(40-5)19(15-7-22(28(33)38)34-25(8-15)41-6)12-20(24)27(21)37(35-26)18-10-16(31)9-17(32)11-18/h7-13H,14H2,1-6H3,(H2,33,38).
What are the key properties of N-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 610.50 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-(2-carbamoyl-6-methoxy-4-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).