1-[5-[6-amino-5-[(2-chloro-3,6-dimethylphenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-6-methyl-7-pyrrolidin-1-ylheptan-1-one

C30H38ClN3O2S — CID 70355607

IUPAC1-[5-[6-amino-5-[(2-chloro-3,6-dimethylphenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-6-methyl-7-pyrrolidin-1-ylheptan-1-one
SMILESCc1ccc(C)c(COc2cc(-c3ccc(C(=O)CCCCC(C)CN4CCCC4)s3)cnc2N)c1Cl
InChIInChI=1S/C30H38ClN3O2S/c1-20(18-34-14-6-7-15-34)8-4-5-9-25(35)28-13-12-27(37-28)23-16-26(30(32)33-17-23)36-19-24-21(2)10-11-22(3)29(24)31/h10-13,16-17,20H,4-9,14-15,18-19H2,1-3H3,(H2,32,33)
InChIKeyXMIBKWPHMQKUPB-UHFFFAOYSA-N
MW540.17 g/mol
LogP7.72
Rot. Bonds12

About 1-[5-[6-amino-5-[(2-chloro-3,6-dimethylphenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-6-methyl-7-pyrrolidin-1-ylheptan-1-one

1-[5-[6-amino-5-[(2-chloro-3,6-dimethylphenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-6-methyl-7-pyrrolidin-1-ylheptan-1-one (PubChem CID 70355607) has the molecular formula C30H38ClN3O2S and a molecular weight of 540.17 g/mol. Its IUPAC name is 1-[5-[6-amino-5-[(2-chloro-3,6-dimethylphenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-6-methyl-7-pyrrolidin-1-ylheptan-1-one.

Molecular Properties

Compound Name1-[5-[6-amino-5-[(2-chloro-3,6-dimethylphenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-6-methyl-7-pyrrolidin-1-ylheptan-1-one
PubChem CID70355607
Molecular FormulaC30H38ClN3O2S
Molecular Weight540.17 g/mol
Exact Mass539.24
IUPAC Name1-[5-[6-amino-5-[(2-chloro-3,6-dimethylphenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-6-methyl-7-pyrrolidin-1-ylheptan-1-one
SMILESCc1ccc(C)c(COc2cc(-c3ccc(C(=O)CCCCC(C)CN4CCCC4)s3)cnc2N)c1Cl
InChIInChI=1S/C30H38ClN3O2S/c1-20(18-34-14-6-7-15-34)8-4-5-9-25(35)28-13-12-27(37-28)23-16-26(30(32)33-17-23)36-19-24-21(2)10-11-22(3)29(24)31/h10-13,16-17,20H,4-9,14-15,18-19H2,1-3H3,(H2,32,33)
InChIKeyXMIBKWPHMQKUPB-UHFFFAOYSA-N
XLogP7.72
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.17
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-amino-5-[(2-chloro-3,6-dimethylphenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-6-methyl-7-pyrrolidin-1-ylheptan-1-one?
The IUPAC name of 1-[5-[6-amino-5-[(2-chloro-3,6-dimethylphenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-6-methyl-7-pyrrolidin-1-ylheptan-1-one (CID 70355607) is 1-[5-[6-amino-5-[(2-chloro-3,6-dimethylphenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-6-methyl-7-pyrrolidin-1-ylheptan-1-one.
What is the SMILES notation for 1-[5-[6-amino-5-[(2-chloro-3,6-dimethylphenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-6-methyl-7-pyrrolidin-1-ylheptan-1-one?
The canonical SMILES for 1-[5-[6-amino-5-[(2-chloro-3,6-dimethylphenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-6-methyl-7-pyrrolidin-1-ylheptan-1-one is Cc1ccc(C)c(COc2cc(-c3ccc(C(=O)CCCCC(C)CN4CCCC4)s3)cnc2N)c1Cl.
What is the InChIKey of 1-[5-[6-amino-5-[(2-chloro-3,6-dimethylphenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-6-methyl-7-pyrrolidin-1-ylheptan-1-one?
The InChIKey is XMIBKWPHMQKUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O2S/c1-20(18-34-14-6-7-15-34)8-4-5-9-25(35)28-13-12-27(37-28)23-16-26(30(32)33-17-23)36-19-24-21(2)10-11-22(3)29(24)31/h10-13,16-17,20H,4-9,14-15,18-19H2,1-3H3,(H2,32,33).
What are the key properties of 1-[5-[6-amino-5-[(2-chloro-3,6-dimethylphenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-6-methyl-7-pyrrolidin-1-ylheptan-1-one?
1-[5-[6-amino-5-[(2-chloro-3,6-dimethylphenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-6-methyl-7-pyrrolidin-1-ylheptan-1-one has a molecular weight of 540.17 g/mol, XLogP of 7.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-amino-5-[(2-chloro-3,6-dimethylphenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-6-methyl-7-pyrrolidin-1-ylheptan-1-one is sourced from PubChem (CID 70355607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).