CID 88591939

C23H27BN6O4 — CID 88591939

IUPAC—
SMILES[B]N(Cc1cc2c(cn1)OCCO2)C1CCN(CCn2c(=O)cnc3ncc(OC)cc32)CC1
InChIInChI=1S/C23H27BN6O4/c1-32-18-11-19-23(26-12-18)27-14-22(31)29(19)7-6-28-4-2-17(3-5-28)30(24)15-16-10-20-21(13-25-16)34-9-8-33-20/h10-14,17H,2-9,15H2,1H3
InChIKeyMOGBTAGOAUGQAT-UHFFFAOYSA-N
MW462.32 g/mol
LogP1.02
Rot. Bonds7

About CID 88591939

CID 88591939 (PubChem CID 88591939) has the molecular formula C23H27BN6O4 and a molecular weight of 462.32 g/mol.

Molecular Properties

Compound NameCID 88591939
PubChem CID88591939
Molecular FormulaC23H27BN6O4
Molecular Weight462.32 g/mol
Exact Mass462.22
IUPAC Name—
SMILES[B]N(Cc1cc2c(cn1)OCCO2)C1CCN(CCn2c(=O)cnc3ncc(OC)cc32)CC1
InChIInChI=1S/C23H27BN6O4/c1-32-18-11-19-23(26-12-18)27-14-22(31)29(19)7-6-28-4-2-17(3-5-28)30(24)15-16-10-20-21(13-25-16)34-9-8-33-20/h10-14,17H,2-9,15H2,1H3
InChIKeyMOGBTAGOAUGQAT-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 88867550
CID 88867550
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
CID 88879014
CID 88879014
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
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
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-[(2S)-2-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]morpholin-4-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
CID 25032544
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-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-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 140541756
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
1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-isocyanoquinoxalin-2-one
CID 59397978

Frequently Asked Questions

What is the IUPAC name of CID 88591939?
The IUPAC name of CID 88591939 (CID 88591939) is not available.
What is the SMILES notation for CID 88591939?
The canonical SMILES for CID 88591939 is [B]N(Cc1cc2c(cn1)OCCO2)C1CCN(CCn2c(=O)cnc3ncc(OC)cc32)CC1.
What is the InChIKey of CID 88591939?
The InChIKey is MOGBTAGOAUGQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BN6O4/c1-32-18-11-19-23(26-12-18)27-14-22(31)29(19)7-6-28-4-2-17(3-5-28)30(24)15-16-10-20-21(13-25-16)34-9-8-33-20/h10-14,17H,2-9,15H2,1H3.
What are the key properties of CID 88591939?
CID 88591939 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 88591939 is sourced from PubChem (CID 88591939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).