CID 123573187

C23H31N5O4S — CID 123573187

IUPAC—
SMILESCc1ccc([C@H](C)N2C(=O)[C@@H]3C[C@H]2CN3C[C@H](C)C(=O)N2CCC[C@H]2C#N)cc1.N=S(=O)=O
InChIInChI=1S/C23H30N4O2.HNO2S/c1-15-6-8-18(9-7-15)17(3)27-20-11-21(23(27)29)25(14-20)13-16(2)22(28)26-10-4-5-19(26)12-24;1-4(2)3/h6-9,16-17,19-21H,4-5,10-11,13-14H2,1-3H3;1H/t16-,17-,19-,20-,21-;/m0./s1
InChIKeySMILKXOJFYMQEG-VLCUGXBSSA-N
MW473.60 g/mol
LogP2.12
Rot. Bonds5

About CID 123573187

CID 123573187 (PubChem CID 123573187) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol.

Molecular Properties

Compound NameCID 123573187
PubChem CID123573187
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name—
SMILESCc1ccc([C@H](C)N2C(=O)[C@@H]3C[C@H]2CN3C[C@H](C)C(=O)N2CCC[C@H]2C#N)cc1.N=S(=O)=O
InChIInChI=1S/C23H30N4O2.HNO2S/c1-15-6-8-18(9-7-15)17(3)27-20-11-21(23(27)29)25(14-20)13-16(2)22(28)26-10-4-5-19(26)12-24;1-4(2)3/h6-9,16-17,19-21H,4-5,10-11,13-14H2,1-3H3;1H/t16-,17-,19-,20-,21-;/m0./s1
InChIKeySMILKXOJFYMQEG-VLCUGXBSSA-N
XLogP2.12
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 123573187?
The IUPAC name of CID 123573187 (CID 123573187) is not available.
What is the SMILES notation for CID 123573187?
The canonical SMILES for CID 123573187 is Cc1ccc([C@H](C)N2C(=O)[C@@H]3C[C@H]2CN3C[C@H](C)C(=O)N2CCC[C@H]2C#N)cc1.N=S(=O)=O.
What is the InChIKey of CID 123573187?
The InChIKey is SMILKXOJFYMQEG-VLCUGXBSSA-N. The full InChI is InChI=1S/C23H30N4O2.HNO2S/c1-15-6-8-18(9-7-15)17(3)27-20-11-21(23(27)29)25(14-20)13-16(2)22(28)26-10-4-5-19(26)12-24;1-4(2)3/h6-9,16-17,19-21H,4-5,10-11,13-14H2,1-3H3;1H/t16-,17-,19-,20-,21-;/m0./s1.
What are the key properties of CID 123573187?
CID 123573187 has a molecular weight of 473.60 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123573187 is sourced from PubChem (CID 123573187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).