acetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile

C29H37N5O4 — CID 144713044

IUPACacetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile
SMILESC#C.C#N.C=O.N/C(=N\c1ccc(C2CCC(C(=O)O)CC2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C25H32N4O3.C2H2.CHN.CH2O/c26-23(22-21(14-15-27-24(22)30)28-19-4-2-1-3-5-19)29-20-12-10-17(11-13-20)16-6-8-18(9-7-16)25(31)32;3*1-2/h10-16,18-19H,1-9H2,(H2,26,29)(H,31,32)(H2,27,28,30);1-2H;1H;1H2
InChIKeyPPBDYZDWQQDHDH-UHFFFAOYSA-N
MW519.65 g/mol
LogP4.72
Rot. Bonds6

About acetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile

acetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile (PubChem CID 144713044) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is acetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile.

Molecular Properties

Compound Nameacetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile
PubChem CID144713044
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Nameacetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile
SMILESC#C.C#N.C=O.N/C(=N\c1ccc(C2CCC(C(=O)O)CC2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C25H32N4O3.C2H2.CHN.CH2O/c26-23(22-21(14-15-27-24(22)30)28-19-4-2-1-3-5-19)29-20-12-10-17(11-13-20)16-6-8-18(9-7-16)25(31)32;3*1-2/h10-16,18-19H,1-9H2,(H2,26,29)(H,31,32)(H2,27,28,30);1-2H;1H;1H2
InChIKeyPPBDYZDWQQDHDH-UHFFFAOYSA-N
XLogP4.72
TPSA161.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of acetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile?
The IUPAC name of acetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile (CID 144713044) is acetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile.
What is the SMILES notation for acetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile?
The canonical SMILES for acetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile is C#C.C#N.C=O.N/C(=N\c1ccc(C2CCC(C(=O)O)CC2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of acetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile?
The InChIKey is PPBDYZDWQQDHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3.C2H2.CHN.CH2O/c26-23(22-21(14-15-27-24(22)30)28-19-4-2-1-3-5-19)29-20-12-10-17(11-13-20)16-6-8-18(9-7-16)25(31)32;3*1-2/h10-16,18-19H,1-9H2,(H2,26,29)(H,31,32)(H2,27,28,30);1-2H;1H;1H2.
What are the key properties of acetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile?
acetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile has a molecular weight of 519.65 g/mol, XLogP of 4.72, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile is sourced from PubChem (CID 144713044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).