(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide

C30H39N5O4 — CID 141267941

IUPAC(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)cc1)NCCO
InChIInChI=1S/C30H39N5O4/c36-18-17-31-25(37)16-13-21-11-14-24(15-12-21)27-32-26-28(33-27)34(19-22-7-3-1-4-8-22)30(39)35(29(26)38)20-23-9-5-2-6-10-23/h11-16,22-23,36H,1-10,17-20H2,(H,31,37)(H,32,33)/b16-13+
InChIKeyMNTNKRJYYGCTCR-DTQAZKPQSA-N
MW533.67 g/mol
LogP3.84
Rot. Bonds9

About (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide

(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide (PubChem CID 141267941) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide
PubChem CID141267941
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)cc1)NCCO
InChIInChI=1S/C30H39N5O4/c36-18-17-31-25(37)16-13-21-11-14-24(15-12-21)27-32-26-28(33-27)34(19-22-7-3-1-4-8-22)30(39)35(29(26)38)20-23-9-5-2-6-10-23/h11-16,22-23,36H,1-10,17-20H2,(H,31,37)(H,32,33)/b16-13+
InChIKeyMNTNKRJYYGCTCR-DTQAZKPQSA-N
XLogP3.84
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide (CID 141267941) is (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide is O=C(/C=C/c1ccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)cc1)NCCO.
What is the InChIKey of (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide?
The InChIKey is MNTNKRJYYGCTCR-DTQAZKPQSA-N. The full InChI is InChI=1S/C30H39N5O4/c36-18-17-31-25(37)16-13-21-11-14-24(15-12-21)27-32-26-28(33-27)34(19-22-7-3-1-4-8-22)30(39)35(29(26)38)20-23-9-5-2-6-10-23/h11-16,22-23,36H,1-10,17-20H2,(H,31,37)(H,32,33)/b16-13+.
What are the key properties of (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide?
(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide has a molecular weight of 533.67 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 141267941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).