benzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate

C34H38N8O3 — CID 86676692

IUPACbenzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate
SMILESCn1cc(-c2cc3c(-c4cccc(N5CCC[C@@H](NC(=O)OCc6ccccc6)CC5)n4)nn(C4CCCCO4)c3cn2)cn1
InChIInChI=1S/C34H38N8O3/c1-40-22-25(20-36-40)29-19-27-30(21-35-29)42(32-14-5-6-18-44-32)39-33(27)28-12-7-13-31(38-28)41-16-8-11-26(15-17-41)37-34(43)45-23-24-9-3-2-4-10-24/h2-4,7,9-10,12-13,19-22,26,32H,5-6,8,11,14-18,23H2,1H3,(H,37,43)/t26-,32?/m1/s1
InChIKeyVDZXTZAKHOVVTR-PSPFREQMSA-N
MW606.73 g/mol
LogP5.88
Rot. Bonds7

About benzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate

benzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate (PubChem CID 86676692) has the molecular formula C34H38N8O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is benzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate
PubChem CID86676692
Molecular FormulaC34H38N8O3
Molecular Weight606.73 g/mol
Exact Mass606.31
IUPAC Namebenzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate
SMILESCn1cc(-c2cc3c(-c4cccc(N5CCC[C@@H](NC(=O)OCc6ccccc6)CC5)n4)nn(C4CCCCO4)c3cn2)cn1
InChIInChI=1S/C34H38N8O3/c1-40-22-25(20-36-40)29-19-27-30(21-35-29)42(32-14-5-6-18-44-32)39-33(27)28-12-7-13-31(38-28)41-16-8-11-26(15-17-41)37-34(43)45-23-24-9-3-2-4-10-24/h2-4,7,9-10,12-13,19-22,26,32H,5-6,8,11,14-18,23H2,1H3,(H,37,43)/t26-,32?/m1/s1
InChIKeyVDZXTZAKHOVVTR-PSPFREQMSA-N
XLogP5.88
TPSA112.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate with MolForge

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Related Compounds

1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol
CID 165127144
benzyl N-[(1R)-1-[2-[1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]ethyl]carbamate
CID 171792117
benzyl N-[1-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]piperidin-4-yl]carbamate
CID 171108525
methyl N-[1-(6-phenyl-2-pyridinyl)piperidin-4-yl]carbamate
CID 174487288
6-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine
CID 86722877
benzyl N-[[1-[3-(2-methoxyphenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 142311684
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate
CID 166836137
benzyl N-[[1-(oxan-2-yl)indazole-4-carbonyl]amino]carbamate
CID 155167792
benzyl N-[(2R)-2-fluoro-3-[3-[6-(hydroxymethyl)pyrazin-2-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate
CID 167524271
2-[1-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-4-yl]ethylcarbamic acid
CID 67134421
[4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate
CID 163571273

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate?
The IUPAC name of benzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate (CID 86676692) is benzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate is Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@@H](NC(=O)OCc6ccccc6)CC5)n4)nn(C4CCCCO4)c3cn2)cn1.
What is the InChIKey of benzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate?
The InChIKey is VDZXTZAKHOVVTR-PSPFREQMSA-N. The full InChI is InChI=1S/C34H38N8O3/c1-40-22-25(20-36-40)29-19-27-30(21-35-29)42(32-14-5-6-18-44-32)39-33(27)28-12-7-13-31(38-28)41-16-8-11-26(15-17-41)37-34(43)45-23-24-9-3-2-4-10-24/h2-4,7,9-10,12-13,19-22,26,32H,5-6,8,11,14-18,23H2,1H3,(H,37,43)/t26-,32?/m1/s1.
What are the key properties of benzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate?
benzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate has a molecular weight of 606.73 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4R)-1-[6-[5-(1-methylpyrazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamate is sourced from PubChem (CID 86676692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).