tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C30H39N5O3 — CID 139296475

IUPACtert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCc1cccc(CCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C30H39N5O3/c1-19(2)10-11-21-9-7-8-20(3)26(21)35-27(22-12-14-23(15-13-22)32-28(31)36)24-18-34(17-16-25(24)33-35)29(37)38-30(4,5)6/h7-9,12-15,19H,10-11,16-18H2,1-6H3,(H3,31,32,36)
InChIKeyBRJWOMJULVMXJO-UHFFFAOYSA-N
MW517.67 g/mol
LogP6.22
Rot. Bonds6

About tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 139296475) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID139296475
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Nametert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCc1cccc(CCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C30H39N5O3/c1-19(2)10-11-21-9-7-8-20(3)26(21)35-27(22-12-14-23(15-13-22)32-28(31)36)24-18-34(17-16-25(24)33-35)29(37)38-30(4,5)6/h7-9,12-15,19H,10-11,16-18H2,1-6H3,(H3,31,32,36)
InChIKeyBRJWOMJULVMXJO-UHFFFAOYSA-N
XLogP6.22
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 139296475) is tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cc1cccc(CCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is BRJWOMJULVMXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-19(2)10-11-21-9-7-8-20(3)26(21)35-27(22-12-14-23(15-13-22)32-28(31)36)24-18-34(17-16-25(24)33-35)29(37)38-30(4,5)6/h7-9,12-15,19H,10-11,16-18H2,1-6H3,(H3,31,32,36).
What are the key properties of tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 517.67 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(carbamoylamino)phenyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 139296475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).