CID 71716383

C45H43N5O4 — CID 71716383

IUPAC—
SMILESO=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIInChI=1S/C45H43N5O4/c51-39(24-31-23-32-13-8-20-49(32)44(31)35-16-3-5-18-37(35)46-41(44)53)48-26-30(22-29-12-7-11-28-10-1-2-15-34(28)29)40(52)43(27-48)25-33-14-9-21-50(33)45(43)36-17-4-6-19-38(36)47-42(45)54/h1-7,10-12,15-19,22,31-33H,8-9,13-14,20-21,23-27H2,(H,46,53)(H,47,54)/b30-22+/t31-,32-,33-,43+,44-,45+/m1/s1
InChIKeyQJDKSLPODCPDIR-UZJWSWILSA-N
MW717.87 g/mol
LogP6.06
Rot. Bonds3

About CID 71716383

CID 71716383 (PubChem CID 71716383) has the molecular formula C45H43N5O4 and a molecular weight of 717.87 g/mol.

Molecular Properties

Compound NameCID 71716383
PubChem CID71716383
Molecular FormulaC45H43N5O4
Molecular Weight717.87 g/mol
Exact Mass717.33
IUPAC Name—
SMILESO=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1
InChIInChI=1S/C45H43N5O4/c51-39(24-31-23-32-13-8-20-49(32)44(31)35-16-3-5-18-37(35)46-41(44)53)48-26-30(22-29-12-7-11-28-10-1-2-15-34(28)29)40(52)43(27-48)25-33-14-9-21-50(33)45(43)36-17-4-6-19-38(36)47-42(45)54/h1-7,10-12,15-19,22,31-33H,8-9,13-14,20-21,23-27H2,(H,46,53)(H,47,54)/b30-22+/t31-,32-,33-,43+,44-,45+/m1/s1
InChIKeyQJDKSLPODCPDIR-UZJWSWILSA-N
XLogP6.06
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.87
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 71716383?
The IUPAC name of CID 71716383 (CID 71716383) is not available.
What is the SMILES notation for CID 71716383?
The canonical SMILES for CID 71716383 is O=C(C[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12)N1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1.
What is the InChIKey of CID 71716383?
The InChIKey is QJDKSLPODCPDIR-UZJWSWILSA-N. The full InChI is InChI=1S/C45H43N5O4/c51-39(24-31-23-32-13-8-20-49(32)44(31)35-16-3-5-18-37(35)46-41(44)53)48-26-30(22-29-12-7-11-28-10-1-2-15-34(28)29)40(52)43(27-48)25-33-14-9-21-50(33)45(43)36-17-4-6-19-38(36)47-42(45)54/h1-7,10-12,15-19,22,31-33H,8-9,13-14,20-21,23-27H2,(H,46,53)(H,47,54)/b30-22+/t31-,32-,33-,43+,44-,45+/m1/s1.
What are the key properties of CID 71716383?
CID 71716383 has a molecular weight of 717.87 g/mol, XLogP of 6.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71716383 is sourced from PubChem (CID 71716383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).