acetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile

C27H36N6O3 — CID 144712778

IUPACacetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile
SMILESC#C.C#N.CC(C)(C)OC(=O)NCc1cccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)c1
InChIInChI=1S/C24H33N5O3.C2H2.CHN/c1-24(2,3)32-23(31)27-15-16-8-7-11-18(14-16)29-21(25)20-19(12-13-26-22(20)30)28-17-9-5-4-6-10-17;2*1-2/h7-8,11-14,17H,4-6,9-10,15H2,1-3H3,(H2,25,29)(H,27,31)(H2,26,28,30);1-2H;1H
InChIKeyVPIVPHCNKSIVDS-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.57
Rot. Bonds6

About acetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile

acetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile (PubChem CID 144712778) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is acetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile.

Molecular Properties

Compound Nameacetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile
PubChem CID144712778
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Nameacetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile
SMILESC#C.C#N.CC(C)(C)OC(=O)NCc1cccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)c1
InChIInChI=1S/C24H33N5O3.C2H2.CHN/c1-24(2,3)32-23(31)27-15-16-8-7-11-18(14-16)29-21(25)20-19(12-13-26-22(20)30)28-17-9-5-4-6-10-17;2*1-2/h7-8,11-14,17H,4-6,9-10,15H2,1-3H3,(H2,25,29)(H,27,31)(H2,26,28,30);1-2H;1H
InChIKeyVPIVPHCNKSIVDS-UHFFFAOYSA-N
XLogP4.57
TPSA145.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-(cycloheptylamino)phenyl]methyl]carbamate
CID 107244664
4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
CID 144713176
4-(cyclohexylamino)-N'-[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137153812
tert-butyl N-[[3-[(1-methylpiperidin-3-yl)amino]phenyl]methyl]carbamate
CID 107244695
tert-butyl N-[[3-(piperidin-3-ylamino)phenyl]methyl]carbamate
CID 107244669
tert-butyl N-[[3-(oxepan-4-ylamino)phenyl]methyl]carbamate
CID 103936436
tert-butyl N-[[3-(cyclobutylmethylamino)phenyl]methyl]carbamate
CID 107244633
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
tert-butyl N-[[2-(cyclopropylamino)phenyl]methyl]carbamate
CID 107247266
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
CID 23548893
tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 66985849
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889

Frequently Asked Questions

What is the IUPAC name of acetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile?
The IUPAC name of acetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile (CID 144712778) is acetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile.
What is the SMILES notation for acetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile?
The canonical SMILES for acetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile is C#C.C#N.CC(C)(C)OC(=O)NCc1cccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)c1.
What is the InChIKey of acetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile?
The InChIKey is VPIVPHCNKSIVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3.C2H2.CHN/c1-24(2,3)32-23(31)27-15-16-8-7-11-18(14-16)29-21(25)20-19(12-13-26-22(20)30)28-17-9-5-4-6-10-17;2*1-2/h7-8,11-14,17H,4-6,9-10,15H2,1-3H3,(H2,25,29)(H,27,31)(H2,26,28,30);1-2H;1H.
What are the key properties of acetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile?
acetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile has a molecular weight of 492.62 g/mol, XLogP of 4.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile is sourced from PubChem (CID 144712778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).