CID 89092966

C33H48BN3O6 — CID 89092966

IUPAC—
SMILES[B]N1CC(COC(=O)N(CCC)CCc2ccccc2)CC(N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)C1
InChIInChI=1S/C33H48BN3O6/c1-6-16-35(17-15-26-11-8-7-9-12-26)33(39)43-24-27-20-29(23-36(34)22-27)37(25(2)3)32(38)28-13-14-30(41-5)31(21-28)42-19-10-18-40-4/h7-9,11-14,21,25,27,29H,6,10,15-20,22-24H2,1-5H3
InChIKeyUWVSXVMKSASOQG-UHFFFAOYSA-N
MW593.57 g/mol
LogP4.83
Rot. Bonds16

About CID 89092966

CID 89092966 (PubChem CID 89092966) has the molecular formula C33H48BN3O6 and a molecular weight of 593.57 g/mol.

Molecular Properties

Compound NameCID 89092966
PubChem CID89092966
Molecular FormulaC33H48BN3O6
Molecular Weight593.57 g/mol
Exact Mass593.36
IUPAC Name—
SMILES[B]N1CC(COC(=O)N(CCC)CCc2ccccc2)CC(N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)C1
InChIInChI=1S/C33H48BN3O6/c1-6-16-35(17-15-26-11-8-7-9-12-26)33(39)43-24-27-20-29(23-36(34)22-27)37(25(2)3)32(38)28-13-14-30(41-5)31(21-28)42-19-10-18-40-4/h7-9,11-14,21,25,27,29H,6,10,15-20,22-24H2,1-5H3
InChIKeyUWVSXVMKSASOQG-UHFFFAOYSA-N
XLogP4.83
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate
CID 24998748
[(3S)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-ethyl-N-(2-phenylethyl)carbamate;hydrochloride
CID 158273808
[(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate
CID 59224295
CID 89092969
CID 89092969
[(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl-(2-phenylethyl)carbamic acid
CID 68662170
tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate
CID 70954339
4-methoxy-3-(3-methoxypropoxy)-N-[(5S)-5-(phenoxymethyl)piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59224270
4-methoxy-3-(3-methoxypropoxy)-N-[5-(phenoxymethyl)piperidin-3-yl]-N-propan-2-ylbenzamide
CID 70910446
tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate
CID 59224090
tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 59223750
4-methoxy-3-(3-methoxypropoxy)-N-[(3R,5S)-5-[(3-phenylphenoxy)methyl]piperidin-3-yl]-N-propan-2-ylbenzamide;hydrochloride
CID 68662135
[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzyl-N-ethylcarbamate
CID 59512384

Frequently Asked Questions

What is the IUPAC name of CID 89092966?
The IUPAC name of CID 89092966 (CID 89092966) is not available.
What is the SMILES notation for CID 89092966?
The canonical SMILES for CID 89092966 is [B]N1CC(COC(=O)N(CCC)CCc2ccccc2)CC(N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)C1.
What is the InChIKey of CID 89092966?
The InChIKey is UWVSXVMKSASOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48BN3O6/c1-6-16-35(17-15-26-11-8-7-9-12-26)33(39)43-24-27-20-29(23-36(34)22-27)37(25(2)3)32(38)28-13-14-30(41-5)31(21-28)42-19-10-18-40-4/h7-9,11-14,21,25,27,29H,6,10,15-20,22-24H2,1-5H3.
What are the key properties of CID 89092966?
CID 89092966 has a molecular weight of 593.57 g/mol, XLogP of 4.83, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89092966 is sourced from PubChem (CID 89092966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).