CID 89092969

C29H40BN3O6 — CID 89092969

IUPAC—
SMILES[B]N1CC(CNC(=O)OCc2ccccc2)CC(N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)C1
InChIInChI=1S/C29H40BN3O6/c1-21(2)33(28(34)24-11-12-26(37-4)27(16-24)38-14-8-13-36-3)25-15-23(18-32(30)19-25)17-31-29(35)39-20-22-9-6-5-7-10-22/h5-7,9-12,16,21,23,25H,8,13-15,17-20H2,1-4H3,(H,31,35)
InChIKeyWGQLJKPIXIRIIB-UHFFFAOYSA-N
MW537.47 g/mol
LogP3.66
Rot. Bonds13

About CID 89092969

CID 89092969 (PubChem CID 89092969) has the molecular formula C29H40BN3O6 and a molecular weight of 537.47 g/mol.

Molecular Properties

Compound NameCID 89092969
PubChem CID89092969
Molecular FormulaC29H40BN3O6
Molecular Weight537.47 g/mol
Exact Mass537.30
IUPAC Name—
SMILES[B]N1CC(CNC(=O)OCc2ccccc2)CC(N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)C1
InChIInChI=1S/C29H40BN3O6/c1-21(2)33(28(34)24-11-12-26(37-4)27(16-24)38-14-8-13-36-3)25-15-23(18-32(30)19-25)17-31-29(35)39-20-22-9-6-5-7-10-22/h5-7,9-12,16,21,23,25H,8,13-15,17-20H2,1-4H3,(H,31,35)
InChIKeyWGQLJKPIXIRIIB-UHFFFAOYSA-N
XLogP3.66
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
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

CID 89092966
CID 89092966
tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate
CID 70954339
benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 143248641
4-methoxy-3-(3-methoxypropoxy)-N-[5-(phenoxymethyl)piperidin-3-yl]-N-propan-2-ylbenzamide
CID 70910446
4-methoxy-3-(3-methoxypropoxy)-N-[(5S)-5-(phenoxymethyl)piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59224270
tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 59223750
[(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl-(2-phenylethyl)carbamic acid
CID 68662170
[(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate
CID 59224295
[(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-(2-phenylethyl)-N-propylcarbamate
CID 24998748
tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate
CID 59224090
3-(3-methoxypropoxy)-4-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59224193

Frequently Asked Questions

What is the IUPAC name of CID 89092969?
The IUPAC name of CID 89092969 (CID 89092969) is not available.
What is the SMILES notation for CID 89092969?
The canonical SMILES for CID 89092969 is [B]N1CC(CNC(=O)OCc2ccccc2)CC(N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)C1.
What is the InChIKey of CID 89092969?
The InChIKey is WGQLJKPIXIRIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40BN3O6/c1-21(2)33(28(34)24-11-12-26(37-4)27(16-24)38-14-8-13-36-3)25-15-23(18-32(30)19-25)17-31-29(35)39-20-22-9-6-5-7-10-22/h5-7,9-12,16,21,23,25H,8,13-15,17-20H2,1-4H3,(H,31,35).
What are the key properties of CID 89092969?
CID 89092969 has a molecular weight of 537.47 g/mol, XLogP of 3.66, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89092969 is sourced from PubChem (CID 89092969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).