tert-butyl N-[7-fluoro-3-[[(1S,2S)-2-(hydroxymethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate

C26H29FN4O4 — CID 135342310

IUPACtert-butyl N-[7-fluoro-3-[[(1S,2S)-2-(hydroxymethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3C(C)[C@@H]3CO)ncc2c(NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C26H29FN4O4/c1-13-6-7-28-10-17(13)16-8-15-9-20(30-24(33)21-14(2)19(21)12-32)29-11-18(15)23(22(16)27)31-25(34)35-26(3,4)5/h6-11,14,19,21,32H,12H2,1-5H3,(H,31,34)(H,29,30,33)/t14?,19-,21-/m0/s1
InChIKeyPGKYGHLWOATOAI-CHOYDLAGSA-N
MW480.54 g/mol
LogP4.90
Rot. Bonds5

About tert-butyl N-[7-fluoro-3-[[(1S,2S)-2-(hydroxymethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate

tert-butyl N-[7-fluoro-3-[[(1S,2S)-2-(hydroxymethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate (PubChem CID 135342310) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is tert-butyl N-[7-fluoro-3-[[(1S,2S)-2-(hydroxymethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-fluoro-3-[[(1S,2S)-2-(hydroxymethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
PubChem CID135342310
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Nametert-butyl N-[7-fluoro-3-[[(1S,2S)-2-(hydroxymethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3C(C)[C@@H]3CO)ncc2c(NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C26H29FN4O4/c1-13-6-7-28-10-17(13)16-8-15-9-20(30-24(33)21-14(2)19(21)12-32)29-11-18(15)23(22(16)27)31-25(34)35-26(3,4)5/h6-11,14,19,21,32H,12H2,1-5H3,(H,31,34)(H,29,30,33)/t14?,19-,21-/m0/s1
InChIKeyPGKYGHLWOATOAI-CHOYDLAGSA-N
XLogP4.90
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-fluoro-3-[[(1S,2S)-2-(hydroxymethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[7-fluoro-3-[[(1S,2S)-2-(hydroxymethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate (CID 135342310) is tert-butyl N-[7-fluoro-3-[[(1S,2S)-2-(hydroxymethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-fluoro-3-[[(1S,2S)-2-(hydroxymethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-fluoro-3-[[(1S,2S)-2-(hydroxymethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate is Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3C(C)[C@@H]3CO)ncc2c(NC(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl N-[7-fluoro-3-[[(1S,2S)-2-(hydroxymethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
The InChIKey is PGKYGHLWOATOAI-CHOYDLAGSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-13-6-7-28-10-17(13)16-8-15-9-20(30-24(33)21-14(2)19(21)12-32)29-11-18(15)23(22(16)27)31-25(34)35-26(3,4)5/h6-11,14,19,21,32H,12H2,1-5H3,(H,31,34)(H,29,30,33)/t14?,19-,21-/m0/s1.
What are the key properties of tert-butyl N-[7-fluoro-3-[[(1S,2S)-2-(hydroxymethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
tert-butyl N-[7-fluoro-3-[[(1S,2S)-2-(hydroxymethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate has a molecular weight of 480.54 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-fluoro-3-[[(1S,2S)-2-(hydroxymethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate is sourced from PubChem (CID 135342310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).