US9000185, 4, isomer 1

C22H29N3O2 — CID 72705389

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@@]21N=C(C)C(N)=N1
InChIInChI=1S/C22H29N3O2/c1-14-20(23)25-22(24-14)19-11-18(27-13-15-3-4-15)6-5-16(19)12-21(22)9-7-17(26-2)8-10-21/h5-6,11,15,17H,3-4,7-10,12-13H2,1-2H3,(H2,23,25)/t17?,21?,22-/m0/s1
InChIKeyDSCREMQTOOAGKC-IVXJCAOYSA-N
MW367.49 g/mol
LogP3.59
Rot. Bonds4

About US9000185, 4, isomer 1

US9000185, 4, isomer 1 (PubChem CID 72705389) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol.

Molecular Properties

Compound NameUS9000185, 4, isomer 1
PubChem CID72705389
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@@]21N=C(C)C(N)=N1
InChIInChI=1S/C22H29N3O2/c1-14-20(23)25-22(24-14)19-11-18(27-13-15-3-4-15)6-5-16(19)12-21(22)9-7-17(26-2)8-10-21/h5-6,11,15,17H,3-4,7-10,12-13H2,1-2H3,(H2,23,25)/t17?,21?,22-/m0/s1
InChIKeyDSCREMQTOOAGKC-IVXJCAOYSA-N
XLogP3.59
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of US9000185, 4, isomer 1?
The IUPAC name of US9000185, 4, isomer 1 (CID 72705389) is not available.
What is the SMILES notation for US9000185, 4, isomer 1?
The canonical SMILES for US9000185, 4, isomer 1 is COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@@]21N=C(C)C(N)=N1.
What is the InChIKey of US9000185, 4, isomer 1?
The InChIKey is DSCREMQTOOAGKC-IVXJCAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-14-20(23)25-22(24-14)19-11-18(27-13-15-3-4-15)6-5-16(19)12-21(22)9-7-17(26-2)8-10-21/h5-6,11,15,17H,3-4,7-10,12-13H2,1-2H3,(H2,23,25)/t17?,21?,22-/m0/s1.
What are the key properties of US9000185, 4, isomer 1?
US9000185, 4, isomer 1 has a molecular weight of 367.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for US9000185, 4, isomer 1 is sourced from PubChem (CID 72705389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).