acetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one

C63H66N3O8P — CID 161346177

IUPACacetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one
SMILESCC(=O)O.CN(C(=O)c1cc2ccccc2cc1NC(=O)C(c1cccc2ccccc12)P(=O)(O)O)C1CC=C(c2ccccc2)CC1.CNC1CC=C(c2ccccc2)CC1.O=C1CC=C(c2ccccc2)CC1
InChIInChI=1S/C36H33N2O5P.C13H17N.C12H12O.C2H4O2/c1-38(29-20-18-25(19-21-29)24-10-3-2-4-11-24)36(40)32-22-27-13-5-6-14-28(27)23-33(32)37-35(39)34(44(41,42)43)31-17-9-15-26-12-7-8-16-30(26)31;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2(3)4/h2-18,22-23,29,34H,19-21H2,1H3,(H,37,39)(H2,41,42,43);2-7,13-14H,8-10H2,1H3;1-6H,7-9H2;1H3,(H,3,4)
InChIKeyURSAQHVIUVWMSY-UHFFFAOYSA-N
MW1024.21 g/mol
LogP13.31
Rot. Bonds10

About acetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one

acetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one (PubChem CID 161346177) has the molecular formula C63H66N3O8P and a molecular weight of 1024.21 g/mol. Its IUPAC name is acetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one.

Molecular Properties

Compound Nameacetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one
PubChem CID161346177
Molecular FormulaC63H66N3O8P
Molecular Weight1024.21 g/mol
Exact Mass1023.46
IUPAC Nameacetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one
SMILESCC(=O)O.CN(C(=O)c1cc2ccccc2cc1NC(=O)C(c1cccc2ccccc12)P(=O)(O)O)C1CC=C(c2ccccc2)CC1.CNC1CC=C(c2ccccc2)CC1.O=C1CC=C(c2ccccc2)CC1
InChIInChI=1S/C36H33N2O5P.C13H17N.C12H12O.C2H4O2/c1-38(29-20-18-25(19-21-29)24-10-3-2-4-11-24)36(40)32-22-27-13-5-6-14-28(27)23-33(32)37-35(39)34(44(41,42)43)31-17-9-15-26-12-7-8-16-30(26)31;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2(3)4/h2-18,22-23,29,34H,19-21H2,1H3,(H,37,39)(H2,41,42,43);2-7,13-14H,8-10H2,1H3;1-6H,7-9H2;1H3,(H,3,4)
InChIKeyURSAQHVIUVWMSY-UHFFFAOYSA-N
XLogP13.31
TPSA173.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.21
LogP ≤ 513.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one?
The IUPAC name of acetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one (CID 161346177) is acetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one.
What is the SMILES notation for acetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one?
The canonical SMILES for acetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one is CC(=O)O.CN(C(=O)c1cc2ccccc2cc1NC(=O)C(c1cccc2ccccc12)P(=O)(O)O)C1CC=C(c2ccccc2)CC1.CNC1CC=C(c2ccccc2)CC1.O=C1CC=C(c2ccccc2)CC1.
What is the InChIKey of acetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one?
The InChIKey is URSAQHVIUVWMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N2O5P.C13H17N.C12H12O.C2H4O2/c1-38(29-20-18-25(19-21-29)24-10-3-2-4-11-24)36(40)32-22-27-13-5-6-14-28(27)23-33(32)37-35(39)34(44(41,42)43)31-17-9-15-26-12-7-8-16-30(26)31;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2(3)4/h2-18,22-23,29,34H,19-21H2,1H3,(H,37,39)(H2,41,42,43);2-7,13-14H,8-10H2,1H3;1-6H,7-9H2;1H3,(H,3,4).
What are the key properties of acetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one?
acetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one has a molecular weight of 1024.21 g/mol, XLogP of 13.31, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one is sourced from PubChem (CID 161346177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).