CID 88879014

C23H27BN6O4 — CID 88879014

IUPAC—
SMILES[B]N(Cc1cc2c(cn1)OCCO2)C1CCN(CCn2c(=O)ccc3cnc(OC)nc32)CC1
InChIInChI=1S/C23H27BN6O4/c1-32-23-26-13-16-2-3-21(31)29(22(16)27-23)9-8-28-6-4-18(5-7-28)30(24)15-17-12-19-20(14-25-17)34-11-10-33-19/h2-3,12-14,18H,4-11,15H2,1H3
InChIKeyWORVVEFZXHYKRB-UHFFFAOYSA-N
MW462.32 g/mol
LogP1.02
Rot. Bonds7

About CID 88879014

CID 88879014 (PubChem CID 88879014) has the molecular formula C23H27BN6O4 and a molecular weight of 462.32 g/mol.

Molecular Properties

Compound NameCID 88879014
PubChem CID88879014
Molecular FormulaC23H27BN6O4
Molecular Weight462.32 g/mol
Exact Mass462.22
IUPAC Name—
SMILES[B]N(Cc1cc2c(cn1)OCCO2)C1CCN(CCn2c(=O)ccc3cnc(OC)nc32)CC1
InChIInChI=1S/C23H27BN6O4/c1-32-23-26-13-16-2-3-21(31)29(22(16)27-23)9-8-28-6-4-18(5-7-28)30(24)15-17-12-19-20(14-25-17)34-11-10-33-19/h2-3,12-14,18H,4-11,15H2,1H3
InChIKeyWORVVEFZXHYKRB-UHFFFAOYSA-N
XLogP1.02
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 88591939
CID 88591939
CID 88867550
CID 88867550
8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one
CID 25024304
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
1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-1,6-naphthyridin-2-one
CID 56834578
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
1-[2-(4-aminopiperidin-1-yl)ethyl]-7-methyl-1,8-naphthyridin-2-one;1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methyl-1,8-naphthyridin-2-one
CID 157282803
N-[1-tert-butyl-1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate
CID 68811116
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
7-chloro-1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-1,6-naphthyridin-2-one
CID 56834576
4-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one;dihydrochloride
CID 68995440
1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-1,7-naphthyridin-2-one
CID 24864198

Frequently Asked Questions

What is the IUPAC name of CID 88879014?
The IUPAC name of CID 88879014 (CID 88879014) is not available.
What is the SMILES notation for CID 88879014?
The canonical SMILES for CID 88879014 is [B]N(Cc1cc2c(cn1)OCCO2)C1CCN(CCn2c(=O)ccc3cnc(OC)nc32)CC1.
What is the InChIKey of CID 88879014?
The InChIKey is WORVVEFZXHYKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BN6O4/c1-32-23-26-13-16-2-3-21(31)29(22(16)27-23)9-8-28-6-4-18(5-7-28)30(24)15-17-12-19-20(14-25-17)34-11-10-33-19/h2-3,12-14,18H,4-11,15H2,1H3.
What are the key properties of CID 88879014?
CID 88879014 has a molecular weight of 462.32 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88879014 is sourced from PubChem (CID 88879014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).