tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate

C40H49N9O4 — CID 135992081

IUPACtert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)N4CCC(Cc5ncccn5)CC4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H49N9O4/c1-6-47(39(51)53-40(3,4)5)25-29-22-41-23-31(26(29)2)28-11-12-33-30(21-28)36(46-49(33)35-10-7-8-19-52-35)37-44-24-32(45-37)38(50)48-17-13-27(14-18-48)20-34-42-15-9-16-43-34/h9,11-12,15-16,21-24,27,35H,6-8,10,13-14,17-20,25H2,1-5H3,(H,44,45)
InChIKeyXYUSMDRRRBCAOV-UHFFFAOYSA-N
MW719.89 g/mol
LogP7.14
Rot. Bonds9

About tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate

tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate (PubChem CID 135992081) has the molecular formula C40H49N9O4 and a molecular weight of 719.89 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate
PubChem CID135992081
Molecular FormulaC40H49N9O4
Molecular Weight719.89 g/mol
Exact Mass719.39
IUPAC Nametert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)N4CCC(Cc5ncccn5)CC4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H49N9O4/c1-6-47(39(51)53-40(3,4)5)25-29-22-41-23-31(26(29)2)28-11-12-33-30(21-28)36(46-49(33)35-10-7-8-19-52-35)37-44-24-32(45-37)38(50)48-17-13-27(14-18-48)20-34-42-15-9-16-43-34/h9,11-12,15-16,21-24,27,35H,6-8,10,13-14,17-20,25H2,1-5H3,(H,44,45)
InChIKeyXYUSMDRRRBCAOV-UHFFFAOYSA-N
XLogP7.14
TPSA144.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate with MolForge

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Related Compounds

N-(3-ethyl-1-((6-methylpyridin-2-yl)methyl)-1H-indazol-4-yl)-7-(3-(4-methylpiperazin-1-yl)propyl) imidazo[1,2-a]pyridine-3-carboxamide
CID 67260151
2-methyl-N-[5-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]propanamide
CID 135985991
US10071079, Example 85
CID 132271986
US10071079, Example 773
CID 132272612
[4-[6-(1H-indol-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 73058017
US10071079, Example 88
CID 132271949
US10071079, Example 68
CID 132271969
US10071079, Example 292
CID 132272168
US10071079, Example 291
CID 132272169
US10071079, Example 315
CID 132272202
US10071079, Example 316
CID 132272211
US10071079, Example 477
CID 132272347

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate (CID 135992081) is tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate is CCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)N4CCC(Cc5ncccn5)CC4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate?
The InChIKey is XYUSMDRRRBCAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N9O4/c1-6-47(39(51)53-40(3,4)5)25-29-22-41-23-31(26(29)2)28-11-12-33-30(21-28)36(46-49(33)35-10-7-8-19-52-35)37-44-24-32(45-37)38(50)48-17-13-27(14-18-48)20-34-42-15-9-16-43-34/h9,11-12,15-16,21-24,27,35H,6-8,10,13-14,17-20,25H2,1-5H3,(H,44,45).
What are the key properties of tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate?
tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate has a molecular weight of 719.89 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-[4-(pyrimidin-2-ylmethyl)piperidine-1-carbonyl]-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 135992081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).