N-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate

C45H55N5O4 — CID 67269253

IUPACN-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate
SMILESCC(C)=CCCC(C)(OC(=O)CCCc1ccccc1)C1CC=C(C)CC1.O=C(CCCc1ccccc1)N(Cc1ccco1)c1ncnc2nc[nH]c12
InChIInChI=1S/C25H36O2.C20H19N5O2/c1-20(2)10-9-19-25(4,23-17-15-21(3)16-18-23)27-24(26)14-8-13-22-11-6-5-7-12-22;26-17(10-4-8-15-6-2-1-3-7-15)25(12-16-9-5-11-27-16)20-18-19(22-13-21-18)23-14-24-20/h5-7,10-12,15,23H,8-9,13-14,16-19H2,1-4H3;1-3,5-7,9,11,13-14H,4,8,10,12H2,(H,21,22,23,24)
InChIKeyZZHMOORRDOMQPM-UHFFFAOYSA-N
MW729.97 g/mol
LogP10.31
Rot. Bonds16

About N-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate

N-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate (PubChem CID 67269253) has the molecular formula C45H55N5O4 and a molecular weight of 729.97 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate
PubChem CID67269253
Molecular FormulaC45H55N5O4
Molecular Weight729.97 g/mol
Exact Mass729.43
IUPAC NameN-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate
SMILESCC(C)=CCCC(C)(OC(=O)CCCc1ccccc1)C1CC=C(C)CC1.O=C(CCCc1ccccc1)N(Cc1ccco1)c1ncnc2nc[nH]c12
InChIInChI=1S/C25H36O2.C20H19N5O2/c1-20(2)10-9-19-25(4,23-17-15-21(3)16-18-23)27-24(26)14-8-13-22-11-6-5-7-12-22;26-17(10-4-8-15-6-2-1-3-7-15)25(12-16-9-5-11-27-16)20-18-19(22-13-21-18)23-14-24-20/h5-7,10-12,15,23H,8-9,13-14,16-19H2,1-4H3;1-3,5-7,9,11,13-14H,4,8,10,12H2,(H,21,22,23,24)
InChIKeyZZHMOORRDOMQPM-UHFFFAOYSA-N
XLogP10.31
TPSA114.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.97
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate?
The IUPAC name of N-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate (CID 67269253) is N-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate?
The canonical SMILES for N-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate is CC(C)=CCCC(C)(OC(=O)CCCc1ccccc1)C1CC=C(C)CC1.O=C(CCCc1ccccc1)N(Cc1ccco1)c1ncnc2nc[nH]c12.
What is the InChIKey of N-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate?
The InChIKey is ZZHMOORRDOMQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2.C20H19N5O2/c1-20(2)10-9-19-25(4,23-17-15-21(3)16-18-23)27-24(26)14-8-13-22-11-6-5-7-12-22;26-17(10-4-8-15-6-2-1-3-7-15)25(12-16-9-5-11-27-16)20-18-19(22-13-21-18)23-14-24-20/h5-7,10-12,15,23H,8-9,13-14,16-19H2,1-4H3;1-3,5-7,9,11,13-14H,4,8,10,12H2,(H,21,22,23,24).
What are the key properties of N-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate?
N-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate has a molecular weight of 729.97 g/mol, XLogP of 10.31, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-phenyl-N-(7H-purin-6-yl)butanamide;[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] 4-phenylbutanoate is sourced from PubChem (CID 67269253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).