CID 89092989

C27H44BN3O5 — CID 89092989

IUPAC—
SMILES[B]N1CC(N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)CCC1CC(=O)N(CC)C(C)C
InChIInChI=1S/C27H44BN3O5/c1-8-29(19(2)3)26(32)17-22-11-12-23(18-30(22)28)31(20(4)5)27(33)21-10-13-24(35-7)25(16-21)36-15-9-14-34-6/h10,13,16,19-20,22-23H,8-9,11-12,14-15,17-18H2,1-7H3
InChIKeyNHKHFMOEZPUOBW-UHFFFAOYSA-N
MW501.48 g/mol
LogP3.52
Rot. Bonds13

About CID 89092989

CID 89092989 (PubChem CID 89092989) has the molecular formula C27H44BN3O5 and a molecular weight of 501.48 g/mol.

Molecular Properties

Compound NameCID 89092989
PubChem CID89092989
Molecular FormulaC27H44BN3O5
Molecular Weight501.48 g/mol
Exact Mass501.34
IUPAC Name—
SMILES[B]N1CC(N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)CCC1CC(=O)N(CC)C(C)C
InChIInChI=1S/C27H44BN3O5/c1-8-29(19(2)3)26(32)17-22-11-12-23(18-30(22)28)31(20(4)5)27(33)21-10-13-24(35-7)25(16-21)36-15-9-14-34-6/h10,13,16,19-20,22-23H,8-9,11-12,14-15,17-18H2,1-7H3
InChIKeyNHKHFMOEZPUOBW-UHFFFAOYSA-N
XLogP3.52
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 89092998
CID 89092998
CID 89092997
CID 89092997
tert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 59223926
(2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 68662427
tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate
CID 70954200
4-methoxy-3-(3-methoxypropoxy)-N-[(3S)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24998743
tert-butyl 2-[2-[benzoyl(cyclopropyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 70954221
tert-butyl (3R)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729662
tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729534
tert-butyl 2-[2-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 70910440
4-methoxy-3-(3-methoxypropoxy)-N-[(6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-3-yl]-N-propan-2-ylbenzamide
CID 70954283
N-[(3R,6S)-6-[2-(butylamino)-2-oxoethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;hydrochloride
CID 68662009

Frequently Asked Questions

What is the IUPAC name of CID 89092989?
The IUPAC name of CID 89092989 (CID 89092989) is not available.
What is the SMILES notation for CID 89092989?
The canonical SMILES for CID 89092989 is [B]N1CC(N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)CCC1CC(=O)N(CC)C(C)C.
What is the InChIKey of CID 89092989?
The InChIKey is NHKHFMOEZPUOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44BN3O5/c1-8-29(19(2)3)26(32)17-22-11-12-23(18-30(22)28)31(20(4)5)27(33)21-10-13-24(35-7)25(16-21)36-15-9-14-34-6/h10,13,16,19-20,22-23H,8-9,11-12,14-15,17-18H2,1-7H3.
What are the key properties of CID 89092989?
CID 89092989 has a molecular weight of 501.48 g/mol, XLogP of 3.52, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89092989 is sourced from PubChem (CID 89092989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).