CID 58197436

C31H35N5O2 — CID 58197436

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(N)N(Cc2ccc3nccnc3c2)C1=O
InChIInChI=1S/C31H35N5O2/c1-38-24-10-12-30(13-11-24)18-23-8-6-21(5-4-20-2-3-20)16-25(23)31(30)28(37)36(29(32)35-31)19-22-7-9-26-27(17-22)34-15-14-33-26/h6-9,14-17,20,24H,2-5,10-13,18-19H2,1H3,(H2,32,35)
InChIKeyCWWZYMQJHPUCHE-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.66
Rot. Bonds6

About CID 58197436

CID 58197436 (PubChem CID 58197436) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol.

Molecular Properties

Compound NameCID 58197436
PubChem CID58197436
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(N)N(Cc2ccc3nccnc3c2)C1=O
InChIInChI=1S/C31H35N5O2/c1-38-24-10-12-30(13-11-24)18-23-8-6-21(5-4-20-2-3-20)16-25(23)31(30)28(37)36(29(32)35-31)19-22-7-9-26-27(17-22)34-15-14-33-26/h6-9,14-17,20,24H,2-5,10-13,18-19H2,1H3,(H2,32,35)
InChIKeyCWWZYMQJHPUCHE-UHFFFAOYSA-N
XLogP4.66
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 58197436?
The IUPAC name of CID 58197436 (CID 58197436) is not available.
What is the SMILES notation for CID 58197436?
The canonical SMILES for CID 58197436 is COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(N)N(Cc2ccc3nccnc3c2)C1=O.
What is the InChIKey of CID 58197436?
The InChIKey is CWWZYMQJHPUCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-38-24-10-12-30(13-11-24)18-23-8-6-21(5-4-20-2-3-20)16-25(23)31(30)28(37)36(29(32)35-31)19-22-7-9-26-27(17-22)34-15-14-33-26/h6-9,14-17,20,24H,2-5,10-13,18-19H2,1H3,(H2,32,35).
What are the key properties of CID 58197436?
CID 58197436 has a molecular weight of 509.65 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197436 is sourced from PubChem (CID 58197436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).