tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate

C26H27N5O3 — CID 140921329

IUPACtert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate
SMILESCCc1ccncc1-c1cc(NC(=O)OC(C)(C)C)c2cnc(NC(=O)[C@H]3C[C@H]3C#N)cc2c1
InChIInChI=1S/C26H27N5O3/c1-5-15-6-7-28-13-20(15)16-8-17-11-23(31-24(32)19-9-18(19)12-27)29-14-21(17)22(10-16)30-25(33)34-26(2,3)4/h6-8,10-11,13-14,18-19H,5,9H2,1-4H3,(H,30,33)(H,29,31,32)/t18-,19-/m0/s1
InChIKeyVUEDSZOXPGVIGK-OALUTQOASA-N
MW457.53 g/mol
LogP5.30
Rot. Bonds5

About tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate

tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate (PubChem CID 140921329) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate
PubChem CID140921329
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Nametert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate
SMILESCCc1ccncc1-c1cc(NC(=O)OC(C)(C)C)c2cnc(NC(=O)[C@H]3C[C@H]3C#N)cc2c1
InChIInChI=1S/C26H27N5O3/c1-5-15-6-7-28-13-20(15)16-8-17-11-23(31-24(32)19-9-18(19)12-27)29-14-21(17)22(10-16)30-25(33)34-26(2,3)4/h6-8,10-11,13-14,18-19H,5,9H2,1-4H3,(H,30,33)(H,29,31,32)/t18-,19-/m0/s1
InChIKeyVUEDSZOXPGVIGK-OALUTQOASA-N
XLogP5.30
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
CID 135343036
cis-(1S,2S)-N-[8-amino-6-(4-prop-2-enyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 142448054
cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161200786
tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate
CID 135342432
2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid
CID 155478823
[3-[[(1R,2R)-2-cyanocyclopropanecarbonyl]amino]-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamic acid
CID 135349704
tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 135342528
tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921338
tert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate
CID 135343632
N-[8-chloro-7-iodo-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342352
cis-(1R,2R)-N-[8-chloro-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921661
N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate (CID 140921329) is tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate is CCc1ccncc1-c1cc(NC(=O)OC(C)(C)C)c2cnc(NC(=O)[C@H]3C[C@H]3C#N)cc2c1.
What is the InChIKey of tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
The InChIKey is VUEDSZOXPGVIGK-OALUTQOASA-N. The full InChI is InChI=1S/C26H27N5O3/c1-5-15-6-7-28-13-20(15)16-8-17-11-23(31-24(32)19-9-18(19)12-27)29-14-21(17)22(10-16)30-25(33)34-26(2,3)4/h6-8,10-11,13-14,18-19H,5,9H2,1-4H3,(H,30,33)(H,29,31,32)/t18-,19-/m0/s1.
What are the key properties of tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate has a molecular weight of 457.53 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate is sourced from PubChem (CID 140921329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).