(7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide

C43H56N4O4S — CID 11520510

IUPAC(7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCCCCN3CC(C)C)cc1
InChIInChI=1S/C43H56N4O4S/c1-5-7-24-50-25-26-51-40-17-12-34(13-18-40)35-14-21-42-37(27-35)28-36(11-9-8-10-23-46(42)30-33(3)4)43(48)45-38-15-19-41(20-16-38)52(49)31-39-29-44-32-47(39)22-6-2/h12-21,27-29,32-33H,5-11,22-26,30-31H2,1-4H3,(H,45,48)/b36-28+/t52-/m0/s1
InChIKeyHSXOXWBHCVUZRD-WXXUAQEFSA-N
MW725.01 g/mol
LogP9.52
Rot. Bonds17

About (7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide

(7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide (PubChem CID 11520510) has the molecular formula C43H56N4O4S and a molecular weight of 725.01 g/mol. Its IUPAC name is (7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide.

Molecular Properties

Compound Name(7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide
PubChem CID11520510
Molecular FormulaC43H56N4O4S
Molecular Weight725.01 g/mol
Exact Mass724.40
IUPAC Name(7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCCCCN3CC(C)C)cc1
InChIInChI=1S/C43H56N4O4S/c1-5-7-24-50-25-26-51-40-17-12-34(13-18-40)35-14-21-42-37(27-35)28-36(11-9-8-10-23-46(42)30-33(3)4)43(48)45-38-15-19-41(20-16-38)52(49)31-39-29-44-32-47(39)22-6-2/h12-21,27-29,32-33H,5-11,22-26,30-31H2,1-4H3,(H,45,48)/b36-28+/t52-/m0/s1
InChIKeyHSXOXWBHCVUZRD-WXXUAQEFSA-N
XLogP9.52
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.01
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide?
The IUPAC name of (7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide (CID 11520510) is (7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide.
What is the SMILES notation for (7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide?
The canonical SMILES for (7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCCCCN3CC(C)C)cc1.
What is the InChIKey of (7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide?
The InChIKey is HSXOXWBHCVUZRD-WXXUAQEFSA-N. The full InChI is InChI=1S/C43H56N4O4S/c1-5-7-24-50-25-26-51-40-17-12-34(13-18-40)35-14-21-42-37(27-35)28-36(11-9-8-10-23-46(42)30-33(3)4)43(48)45-38-15-19-41(20-16-38)52(49)31-39-29-44-32-47(39)22-6-2/h12-21,27-29,32-33H,5-11,22-26,30-31H2,1-4H3,(H,45,48)/b36-28+/t52-/m0/s1.
What are the key properties of (7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide?
(7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide has a molecular weight of 725.01 g/mol, XLogP of 9.52, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide is sourced from PubChem (CID 11520510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).