N-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C29H32N4O5 — CID 118615248

IUPACN-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc(OC)cc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(-c4cc[nH]c4)c(OC)cc2OC3)c1
InChIInChI=1S/C29H32N4O5/c1-29(2,3)32(4)28(34)26-23-16-38-25-14-24(37-7)21(17-8-9-30-15-17)13-22(25)27(23)33(31-26)18-10-19(35-5)12-20(11-18)36-6/h8-15,30H,16H2,1-7H3
InChIKeyPUNZDTBAIYXMIJ-UHFFFAOYSA-N
MW516.60 g/mol
LogP5.32
Rot. Bonds6

About N-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615248) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID118615248
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC NameN-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCOc1cc(OC)cc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(-c4cc[nH]c4)c(OC)cc2OC3)c1
InChIInChI=1S/C29H32N4O5/c1-29(2,3)32(4)28(34)26-23-16-38-25-14-24(37-7)21(17-8-9-30-15-17)13-22(25)27(23)33(31-26)18-10-19(35-5)12-20(11-18)36-6/h8-15,30H,16H2,1-7H3
InChIKeyPUNZDTBAIYXMIJ-UHFFFAOYSA-N
XLogP5.32
TPSA90.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 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) is N-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc(OC)cc(-n2nc(C(=O)N(C)C(C)(C)C)c3c2-c2cc(-c4cc[nH]c4)c(OC)cc2OC3)c1.
What is the InChIKey of N-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is PUNZDTBAIYXMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-29(2,3)32(4)28(34)26-23-16-38-25-14-24(37-7)21(17-8-9-30-15-17)13-22(25)27(23)33(31-26)18-10-19(35-5)12-20(11-18)36-6/h8-15,30H,16H2,1-7H3.
What are the key properties of N-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(3,5-dimethoxyphenyl)-7-methoxy-N-methyl-8-(1H-pyrrol-3-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).