CID 90084774

C25H34BN2O3 — CID 90084774

IUPAC—
SMILESCOc1ccc([C@@H](C)N2CCC[C@H]2c2cncc([B]C3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C25H34BN2O3/c1-17(18-9-11-21(29-6)12-10-18)28-13-7-8-22(28)19-14-20(16-27-15-19)26-23-30-24(2,3)25(4,5)31-23/h9-12,14-17,22-23H,7-8,13H2,1-6H3/t17-,22+/m1/s1
InChIKeyWBYSOCBVIWQGLS-VGSWGCGISA-N
MW421.37 g/mol
LogP4.21
Rot. Bonds6

About CID 90084774

CID 90084774 (PubChem CID 90084774) has the molecular formula C25H34BN2O3 and a molecular weight of 421.37 g/mol.

Molecular Properties

Compound NameCID 90084774
PubChem CID90084774
Molecular FormulaC25H34BN2O3
Molecular Weight421.37 g/mol
Exact Mass421.27
IUPAC Name—
SMILESCOc1ccc([C@@H](C)N2CCC[C@H]2c2cncc([B]C3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C25H34BN2O3/c1-17(18-9-11-21(29-6)12-10-18)28-13-7-8-22(28)19-14-20(16-27-15-19)26-23-30-24(2,3)25(4,5)31-23/h9-12,14-17,22-23H,7-8,13H2,1-6H3/t17-,22+/m1/s1
InChIKeyWBYSOCBVIWQGLS-VGSWGCGISA-N
XLogP4.21
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenoxy)-5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine
CID 58191785
3-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine
CID 141339325
2-[1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine
CID 155011325
ethyl 1-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carboxylate
CID 86702354
[1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methanamine
CID 113284170
1-[1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115316199
3-[(2R)-1-[(1S)-1-phenylethyl]pyrrolidin-2-yl]pyridine
CID 101170650
(2S)-2-(3-bromocyclohexa-1,3-dien-1-yl)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine
CID 143657081
2-bromo-4-[(2S)-1-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidin-2-yl]pyridine
CID 58111999
4-[1-(2-phenylpyrrolidin-1-yl)ethyl]aniline
CID 61263705
[(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol
CID 71661666
[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol
CID 71661844

Frequently Asked Questions

What is the IUPAC name of CID 90084774?
The IUPAC name of CID 90084774 (CID 90084774) is not available.
What is the SMILES notation for CID 90084774?
The canonical SMILES for CID 90084774 is COc1ccc([C@@H](C)N2CCC[C@H]2c2cncc([B]C3OC(C)(C)C(C)(C)O3)c2)cc1.
What is the InChIKey of CID 90084774?
The InChIKey is WBYSOCBVIWQGLS-VGSWGCGISA-N. The full InChI is InChI=1S/C25H34BN2O3/c1-17(18-9-11-21(29-6)12-10-18)28-13-7-8-22(28)19-14-20(16-27-15-19)26-23-30-24(2,3)25(4,5)31-23/h9-12,14-17,22-23H,7-8,13H2,1-6H3/t17-,22+/m1/s1.
What are the key properties of CID 90084774?
CID 90084774 has a molecular weight of 421.37 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90084774 is sourced from PubChem (CID 90084774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).