CID 174037040

C29H34B3N9O4 — CID 174037040

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cc(C(=O)N3CCC(N(C)C)CC3)n(C)n2)c1OC
InChIInChI=1S/C29H34B3N9O4/c1-39(2)17-10-12-41(13-11-17)28(44)22-14-20(38-40(22)3)18-6-5-7-19(25(18)45-4)33-21-15-23(34-26(42)16-8-9-16)36-37-24(21)27(43)35-29(30,31)32/h5-7,14-17H,8-13H2,1-4H3,(H,35,43)(H2,33,34,36,42)
InChIKeyCYORFQQQSWGSDC-UHFFFAOYSA-N
MW605.09 g/mol
LogP0.99
Rot. Bonds10

About CID 174037040

CID 174037040 (PubChem CID 174037040) has the molecular formula C29H34B3N9O4 and a molecular weight of 605.09 g/mol.

Molecular Properties

Compound NameCID 174037040
PubChem CID174037040
Molecular FormulaC29H34B3N9O4
Molecular Weight605.09 g/mol
Exact Mass605.30
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cc(C(=O)N3CCC(N(C)C)CC3)n(C)n2)c1OC
InChIInChI=1S/C29H34B3N9O4/c1-39(2)17-10-12-41(13-11-17)28(44)22-14-20(38-40(22)3)18-6-5-7-19(25(18)45-4)33-21-15-23(34-26(42)16-8-9-16)36-37-24(21)27(43)35-29(30,31)32/h5-7,14-17H,8-13H2,1-4H3,(H,35,43)(H2,33,34,36,42)
InChIKeyCYORFQQQSWGSDC-UHFFFAOYSA-N
XLogP0.99
TPSA146.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.09
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 174037209
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CID 174036918
CID 174037207
CID 174037207
CID 174037088
CID 174037088
CID 174037330
CID 174037330
CID 174036894
CID 174036894
CID 174037192
CID 174037192
CID 174037190
CID 174037190
CID 174037006
CID 174037006
6-(cyclopropanecarbonylamino)-4-[3-(5-diethylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazine-3-carboxamide
CID 170719727
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]pyridazine-3-carboxamide
CID 170965480
CID 174037303
CID 174037303

Frequently Asked Questions

What is the IUPAC name of CID 174037040?
The IUPAC name of CID 174037040 (CID 174037040) is not available.
What is the SMILES notation for CID 174037040?
The canonical SMILES for CID 174037040 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cc(C(=O)N3CCC(N(C)C)CC3)n(C)n2)c1OC.
What is the InChIKey of CID 174037040?
The InChIKey is CYORFQQQSWGSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34B3N9O4/c1-39(2)17-10-12-41(13-11-17)28(44)22-14-20(38-40(22)3)18-6-5-7-19(25(18)45-4)33-21-15-23(34-26(42)16-8-9-16)36-37-24(21)27(43)35-29(30,31)32/h5-7,14-17H,8-13H2,1-4H3,(H,35,43)(H2,33,34,36,42).
What are the key properties of CID 174037040?
CID 174037040 has a molecular weight of 605.09 g/mol, XLogP of 0.99, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037040 is sourced from PubChem (CID 174037040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).