8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate

C43H50N6O6 — CID 157242930

IUPAC8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](COc1cc2c(cc1C#N)-c1ccncc1CO2)NC(=O)OC(C)(C)C.CC(C)C[C@H](N)COc1cc2c(cc1C#N)-c1ccncc1CO2
InChIInChI=1S/C24H29N3O4.C19H21N3O2/c1-15(2)8-18(27-23(28)31-24(3,4)5)14-30-21-10-22-20(9-16(21)11-25)19-6-7-26-12-17(19)13-29-22;1-12(2)5-15(21)11-24-18-7-19-17(6-13(18)8-20)16-3-4-22-9-14(16)10-23-19/h6-7,9-10,12,15,18H,8,13-14H2,1-5H3,(H,27,28);3-4,6-7,9,12,15H,5,10-11,21H2,1-2H3/t18-;15-/m00/s1
InChIKeyAVKMTGUQNUZSKM-OSTUKCPISA-N
MW746.91 g/mol
LogP8.10
Rot. Bonds11

About 8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate

8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate (PubChem CID 157242930) has the molecular formula C43H50N6O6 and a molecular weight of 746.91 g/mol. Its IUPAC name is 8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Name8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate
PubChem CID157242930
Molecular FormulaC43H50N6O6
Molecular Weight746.91 g/mol
Exact Mass746.38
IUPAC Name8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](COc1cc2c(cc1C#N)-c1ccncc1CO2)NC(=O)OC(C)(C)C.CC(C)C[C@H](N)COc1cc2c(cc1C#N)-c1ccncc1CO2
InChIInChI=1S/C24H29N3O4.C19H21N3O2/c1-15(2)8-18(27-23(28)31-24(3,4)5)14-30-21-10-22-20(9-16(21)11-25)19-6-7-26-12-17(19)13-29-22;1-12(2)5-15(21)11-24-18-7-19-17(6-13(18)8-20)16-3-4-22-9-14(16)10-23-19/h6-7,9-10,12,15,18H,8,13-14H2,1-5H3,(H,27,28);3-4,6-7,9,12,15H,5,10-11,21H2,1-2H3/t18-;15-/m00/s1
InChIKeyAVKMTGUQNUZSKM-OSTUKCPISA-N
XLogP8.10
TPSA174.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.91
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-methyl-1-[(9-methyl-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]pentan-2-amine
CID 134520684
tert-butyl N-(5H-chromeno[3,4-c]pyridin-8-yl)carbamate
CID 90357824
tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate
CID 118429632
tert-butyl N-[(2S)-1-[(2-acetamido-7-methyl-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate
CID 86724451
methyl N-[8-[(2S)-2-amino-4-methylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
CID 134530895
8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
CID 158465114
tert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate
CID 86710313
1-(5H-chromeno[3,4-c]pyridin-8-yloxy)-2,4-dimethylpentan-2-amine
CID 141445863
tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
CID 178093912
tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate
CID 123459257
tert-butyl N-[(2S)-1-[4-(2-amino-4-pyridinyl)-2-fluorophenoxy]-4-methylpentan-2-yl]carbamate
CID 140845652
methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
CID 134530901

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate?
The IUPAC name of 8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate (CID 157242930) is 8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for 8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for 8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate is CC(C)C[C@@H](COc1cc2c(cc1C#N)-c1ccncc1CO2)NC(=O)OC(C)(C)C.CC(C)C[C@H](N)COc1cc2c(cc1C#N)-c1ccncc1CO2.
What is the InChIKey of 8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate?
The InChIKey is AVKMTGUQNUZSKM-OSTUKCPISA-N. The full InChI is InChI=1S/C24H29N3O4.C19H21N3O2/c1-15(2)8-18(27-23(28)31-24(3,4)5)14-30-21-10-22-20(9-16(21)11-25)19-6-7-26-12-17(19)13-29-22;1-12(2)5-15(21)11-24-18-7-19-17(6-13(18)8-20)16-3-4-22-9-14(16)10-23-19/h6-7,9-10,12,15,18H,8,13-14H2,1-5H3,(H,27,28);3-4,6-7,9,12,15H,5,10-11,21H2,1-2H3/t18-;15-/m00/s1.
What are the key properties of 8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate?
8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate has a molecular weight of 746.91 g/mol, XLogP of 8.10, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 157242930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).