N-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide

C32H37N5O4S — CID 163258925

IUPACN-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide
SMILESCC(CCC(=O)NC=O)N1C(=O)c2ccc(C3CCN(Cc4cccc(SN5CCOCC5)c4)CC3)c3nccc1c23
InChIInChI=1S/C32H37N5O4S/c1-22(5-8-29(39)34-21-38)37-28-9-12-33-31-26(6-7-27(30(28)31)32(37)40)24-10-13-35(14-11-24)20-23-3-2-4-25(19-23)42-36-15-17-41-18-16-36/h2-4,6-7,9,12,19,21-22,24H,5,8,10-11,13-18,20H2,1H3,(H,34,38,39)
InChIKeyCMRWPIFVFGCYGK-UHFFFAOYSA-N
MW587.75 g/mol
LogP4.36
Rot. Bonds10

About N-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide

N-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide (PubChem CID 163258925) has the molecular formula C32H37N5O4S and a molecular weight of 587.75 g/mol. Its IUPAC name is N-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide.

Molecular Properties

Compound NameN-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide
PubChem CID163258925
Molecular FormulaC32H37N5O4S
Molecular Weight587.75 g/mol
Exact Mass587.26
IUPAC NameN-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide
SMILESCC(CCC(=O)NC=O)N1C(=O)c2ccc(C3CCN(Cc4cccc(SN5CCOCC5)c4)CC3)c3nccc1c23
InChIInChI=1S/C32H37N5O4S/c1-22(5-8-29(39)34-21-38)37-28-9-12-33-31-26(6-7-27(30(28)31)32(37)40)24-10-13-35(14-11-24)20-23-3-2-4-25(19-23)42-36-15-17-41-18-16-36/h2-4,6-7,9,12,19,21-22,24H,5,8,10-11,13-18,20H2,1H3,(H,34,38,39)
InChIKeyCMRWPIFVFGCYGK-UHFFFAOYSA-N
XLogP4.36
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.75
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide?
The IUPAC name of N-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide (CID 163258925) is N-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide.
What is the SMILES notation for N-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide?
The canonical SMILES for N-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide is CC(CCC(=O)NC=O)N1C(=O)c2ccc(C3CCN(Cc4cccc(SN5CCOCC5)c4)CC3)c3nccc1c23.
What is the InChIKey of N-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide?
The InChIKey is CMRWPIFVFGCYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4S/c1-22(5-8-29(39)34-21-38)37-28-9-12-33-31-26(6-7-27(30(28)31)32(37)40)24-10-13-35(14-11-24)20-23-3-2-4-25(19-23)42-36-15-17-41-18-16-36/h2-4,6-7,9,12,19,21-22,24H,5,8,10-11,13-18,20H2,1H3,(H,34,38,39).
What are the key properties of N-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide?
N-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide has a molecular weight of 587.75 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-4-[7-[1-[(3-morpholin-4-ylsulfanylphenyl)methyl]piperidin-4-yl]-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]pentanamide is sourced from PubChem (CID 163258925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).