CID 174100395

C23H22B4N4O5 — CID 174100395

IUPAC—
SMILES[B]C1([B])Oc2ccc(OC3CCN(c4nn5c(=O)ccnc5c(COC)c4C)CC3)cc2OC1([B])[B]
InChIInChI=1S/C23H22B4N4O5/c1-13-16(12-33-2)21-28-8-5-19(32)31(21)29-20(13)30-9-6-14(7-10-30)34-15-3-4-17-18(11-15)36-23(26,27)22(24,25)35-17/h3-5,8,11,14H,6-7,9-10,12H2,1-2H3
InChIKeyKCEGSYLBFPNWTD-UHFFFAOYSA-N
MW477.70 g/mol
LogP0.34
Rot. Bonds5

About CID 174100395

CID 174100395 (PubChem CID 174100395) has the molecular formula C23H22B4N4O5 and a molecular weight of 477.70 g/mol.

Molecular Properties

Compound NameCID 174100395
PubChem CID174100395
Molecular FormulaC23H22B4N4O5
Molecular Weight477.70 g/mol
Exact Mass478.20
IUPAC Name—
SMILES[B]C1([B])Oc2ccc(OC3CCN(c4nn5c(=O)ccnc5c(COC)c4C)CC3)cc2OC1([B])[B]
InChIInChI=1S/C23H22B4N4O5/c1-13-16(12-33-2)21-28-8-5-19(32)31(21)29-20(13)30-9-6-14(7-10-30)34-15-3-4-17-18(11-15)36-23(26,27)22(24,25)35-17/h3-5,8,11,14H,6-7,9-10,12H2,1-2H3
InChIKeyKCEGSYLBFPNWTD-UHFFFAOYSA-N
XLogP0.34
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.70
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 174100480
CID 174100480
CID 174100383
CID 174100383
9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one
CID 169021594
CID 174100385
CID 174100385
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-3,7-dimethylpyrimido[1,2-a]pyrimidin-6-one
CID 178171859
CID 174100413
CID 174100413
7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
CID 170108648
7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
CID 169021584
7-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)piperidin-1-yl]-8-methyl-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one
CID 170108656
7-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-methylpyrano[2,3-b]pyridin-4-one
CID 135154104
3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile
CID 177019982
2-[4-[4-[4-(methoxymethyl)phenyl]phenoxy]piperidin-1-yl]pyrimidine
CID 24732938

Frequently Asked Questions

What is the IUPAC name of CID 174100395?
The IUPAC name of CID 174100395 (CID 174100395) is not available.
What is the SMILES notation for CID 174100395?
The canonical SMILES for CID 174100395 is [B]C1([B])Oc2ccc(OC3CCN(c4nn5c(=O)ccnc5c(COC)c4C)CC3)cc2OC1([B])[B].
What is the InChIKey of CID 174100395?
The InChIKey is KCEGSYLBFPNWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22B4N4O5/c1-13-16(12-33-2)21-28-8-5-19(32)31(21)29-20(13)30-9-6-14(7-10-30)34-15-3-4-17-18(11-15)36-23(26,27)22(24,25)35-17/h3-5,8,11,14H,6-7,9-10,12H2,1-2H3.
What are the key properties of CID 174100395?
CID 174100395 has a molecular weight of 477.70 g/mol, XLogP of 0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174100395 is sourced from PubChem (CID 174100395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).