CID 155541947

C26H29ClN7O4 — CID 155541947

IUPAC—
SMILESCC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccccc4Cl)n3)cc2)CC(C)(C)N1[O]
InChIInChI=1S/C26H29ClN7O4/c1-25(2)13-18(14-26(3,4)34(25)38)29-23(35)16-9-11-17(12-10-16)30-24-28-15-21(33(36)37)22(32-24)31-20-8-6-5-7-19(20)27/h5-12,15,18H,13-14H2,1-4H3,(H,29,35)(H2,28,30,31,32)
InChIKeyNXUFRHVUTNXZQT-UHFFFAOYSA-N
MW539.02 g/mol
LogP5.62
Rot. Bonds7

About CID 155541947

CID 155541947 (PubChem CID 155541947) has the molecular formula C26H29ClN7O4 and a molecular weight of 539.02 g/mol.

Molecular Properties

Compound NameCID 155541947
PubChem CID155541947
Molecular FormulaC26H29ClN7O4
Molecular Weight539.02 g/mol
Exact Mass538.20
IUPAC Name—
SMILESCC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccccc4Cl)n3)cc2)CC(C)(C)N1[O]
InChIInChI=1S/C26H29ClN7O4/c1-25(2)13-18(14-26(3,4)34(25)38)29-23(35)16-9-11-17(12-10-16)30-24-28-15-21(33(36)37)22(32-24)31-20-8-6-5-7-19(20)27/h5-12,15,18H,13-14H2,1-4H3,(H,29,35)(H2,28,30,31,32)
InChIKeyNXUFRHVUTNXZQT-UHFFFAOYSA-N
XLogP5.62
TPSA145.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155541947?
The IUPAC name of CID 155541947 (CID 155541947) is not available.
What is the SMILES notation for CID 155541947?
The canonical SMILES for CID 155541947 is CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccccc4Cl)n3)cc2)CC(C)(C)N1[O].
What is the InChIKey of CID 155541947?
The InChIKey is NXUFRHVUTNXZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN7O4/c1-25(2)13-18(14-26(3,4)34(25)38)29-23(35)16-9-11-17(12-10-16)30-24-28-15-21(33(36)37)22(32-24)31-20-8-6-5-7-19(20)27/h5-12,15,18H,13-14H2,1-4H3,(H,29,35)(H2,28,30,31,32).
What are the key properties of CID 155541947?
CID 155541947 has a molecular weight of 539.02 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155541947 is sourced from PubChem (CID 155541947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).