[1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate

C43H53N3O4 — CID 10168742

IUPAC[1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCCCCCN2CCc3cc(O)c(O)cc3C(c3ccccc3)C2)CC1
InChIInChI=1S/C43H53N3O4/c1-43(50-42(49)44-39-21-13-12-20-36(39)33-16-8-6-9-17-33)23-28-45(29-24-43)25-14-4-2-3-5-15-26-46-27-22-35-30-40(47)41(48)31-37(35)38(32-46)34-18-10-7-11-19-34/h6-13,16-21,30-31,38,47-48H,2-5,14-15,22-29,32H2,1H3,(H,44,49)
InChIKeyCYFDQVWYZCYGCR-UHFFFAOYSA-N
MW675.91 g/mol
LogP9.20
Rot. Bonds13

About [1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 10168742) has the molecular formula C43H53N3O4 and a molecular weight of 675.91 g/mol. Its IUPAC name is [1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID10168742
Molecular FormulaC43H53N3O4
Molecular Weight675.91 g/mol
Exact Mass675.40
IUPAC Name[1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCCCCCN2CCc3cc(O)c(O)cc3C(c3ccccc3)C2)CC1
InChIInChI=1S/C43H53N3O4/c1-43(50-42(49)44-39-21-13-12-20-36(39)33-16-8-6-9-17-33)23-28-45(29-24-43)25-14-4-2-3-5-15-26-46-27-22-35-30-40(47)41(48)31-37(35)38(32-46)34-18-10-7-11-19-34/h6-13,16-21,30-31,38,47-48H,2-5,14-15,22-29,32H2,1H3,(H,44,49)
InChIKeyCYFDQVWYZCYGCR-UHFFFAOYSA-N
XLogP9.20
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.91
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 10168742) is [1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate is CC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCCCCCN2CCc3cc(O)c(O)cc3C(c3ccccc3)C2)CC1.
What is the InChIKey of [1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is CYFDQVWYZCYGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N3O4/c1-43(50-42(49)44-39-21-13-12-20-36(39)33-16-8-6-9-17-33)23-28-45(29-24-43)25-14-4-2-3-5-15-26-46-27-22-35-30-40(47)41(48)31-37(35)38(32-46)34-18-10-7-11-19-34/h6-13,16-21,30-31,38,47-48H,2-5,14-15,22-29,32H2,1H3,(H,44,49).
What are the key properties of [1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 675.91 g/mol, XLogP of 9.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 10168742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).