tert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate

C27H37N5O3 — CID 137281919

IUPACtert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1
InChIInChI=1S/C27H37N5O3/c1-27(2,3)35-23(33)12-14-32-16-18-9-10-21(15-19(18)17-32)31-25(28)24-22(11-13-29-26(24)34)30-20-7-5-4-6-8-20/h9-11,13,15,20H,4-8,12,14,16-17H2,1-3H3,(H2,28,31)(H2,29,30,34)
InChIKeyGHCFLVGWNSSCAZ-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.20
Rot. Bonds7

About tert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate

tert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate (PubChem CID 137281919) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is tert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate
PubChem CID137281919
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Nametert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1
InChIInChI=1S/C27H37N5O3/c1-27(2,3)35-23(33)12-14-32-16-18-9-10-21(15-19(18)17-32)31-25(28)24-22(11-13-29-26(24)34)30-20-7-5-4-6-8-20/h9-11,13,15,20H,4-8,12,14,16-17H2,1-3H3,(H2,28,31)(H2,29,30,34)
InChIKeyGHCFLVGWNSSCAZ-UHFFFAOYSA-N
XLogP4.20
TPSA112.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate?
The IUPAC name of tert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate (CID 137281919) is tert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate?
The canonical SMILES for tert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate is CC(C)(C)OC(=O)CCN1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1.
What is the InChIKey of tert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate?
The InChIKey is GHCFLVGWNSSCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-27(2,3)35-23(33)12-14-32-16-18-9-10-21(15-19(18)17-32)31-25(28)24-22(11-13-29-26(24)34)30-20-7-5-4-6-8-20/h9-11,13,15,20H,4-8,12,14,16-17H2,1-3H3,(H2,28,31)(H2,29,30,34).
What are the key properties of tert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate?
tert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate has a molecular weight of 479.63 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate is sourced from PubChem (CID 137281919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).