CID 88867550

C26H29BN4O5 — CID 88867550

IUPAC—
SMILES[B]N(Cc1cc2c(cn1)OCCO2)C1CCN(CCn2c(=O)cc(C=O)c3ccc(OC)cc32)CC1
InChIInChI=1S/C26H29BN4O5/c1-34-21-2-3-22-18(17-32)12-26(33)30(23(22)14-21)9-8-29-6-4-20(5-7-29)31(27)16-19-13-24-25(15-28-19)36-11-10-35-24/h2-3,12-15,17,20H,4-11,16H2,1H3
InChIKeyULYDKCTZTHUEJI-UHFFFAOYSA-N
MW488.35 g/mol
LogP2.04
Rot. Bonds8

About CID 88867550

CID 88867550 (PubChem CID 88867550) has the molecular formula C26H29BN4O5 and a molecular weight of 488.35 g/mol.

Molecular Properties

Compound NameCID 88867550
PubChem CID88867550
Molecular FormulaC26H29BN4O5
Molecular Weight488.35 g/mol
Exact Mass488.22
IUPAC Name—
SMILES[B]N(Cc1cc2c(cn1)OCCO2)C1CCN(CCn2c(=O)cc(C=O)c3ccc(OC)cc32)CC1
InChIInChI=1S/C26H29BN4O5/c1-34-21-2-3-22-18(17-32)12-26(33)30(23(22)14-21)9-8-29-6-4-20(5-7-29)31(27)16-19-13-24-25(15-28-19)36-11-10-35-24/h2-3,12-15,17,20H,4-11,16H2,1H3
InChIKeyULYDKCTZTHUEJI-UHFFFAOYSA-N
XLogP2.04
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 88591939
CID 88591939
CID 88879014
CID 88879014
1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinolin-2-one;2,2,2-trifluoroacetic acid
CID 56834757
1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxyquinolin-2-one
CID 11983362
(E)-3-[1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-4-yl]prop-2-enal
CID 88867620
tert-butyl N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-N-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate;2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)acetaldehyde
CID 161219603
2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-[1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]piperidin-4-yl]carbamic acid
CID 68809502
2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 140541756
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-4-methylquinolin-2-one
CID 15985442
7-methoxy-1-[2-[4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-methylamino]piperidin-1-yl]ethyl]quinoxalin-2-one;hydrochloride
CID 67539280
1-[2-[4-[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl(propyl)amino]piperidin-1-yl]ethyl]-7-methyl-1,5-naphthyridin-2-one
CID 70660325
2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(7-methoxy-2-oxopyrido[2,3-b]pyrazin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 142697966

Frequently Asked Questions

What is the IUPAC name of CID 88867550?
The IUPAC name of CID 88867550 (CID 88867550) is not available.
What is the SMILES notation for CID 88867550?
The canonical SMILES for CID 88867550 is [B]N(Cc1cc2c(cn1)OCCO2)C1CCN(CCn2c(=O)cc(C=O)c3ccc(OC)cc32)CC1.
What is the InChIKey of CID 88867550?
The InChIKey is ULYDKCTZTHUEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BN4O5/c1-34-21-2-3-22-18(17-32)12-26(33)30(23(22)14-21)9-8-29-6-4-20(5-7-29)31(27)16-19-13-24-25(15-28-19)36-11-10-35-24/h2-3,12-15,17,20H,4-11,16H2,1H3.
What are the key properties of CID 88867550?
CID 88867550 has a molecular weight of 488.35 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88867550 is sourced from PubChem (CID 88867550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).