N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide

C33H39N5O5 — CID 23938543

IUPACN-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide
SMILESNCCCN(Cc1cccc(-c2ccc(N3CCCC3)c(NC(=O)c3ccc4c(c3)OCO4)c2)c1)C(=O)N1CCOCC1
InChIInChI=1S/C33H39N5O5/c34-11-4-14-38(33(40)37-15-17-41-18-16-37)22-24-5-3-6-25(19-24)26-7-9-29(36-12-1-2-13-36)28(20-26)35-32(39)27-8-10-30-31(21-27)43-23-42-30/h3,5-10,19-21H,1-2,4,11-18,22-23,34H2,(H,35,39)
InChIKeyHTCUYHKOCBAEFI-UHFFFAOYSA-N
MW585.71 g/mol
LogP4.54
Rot. Bonds9

About N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide

N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide (PubChem CID 23938543) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide
PubChem CID23938543
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC NameN-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide
SMILESNCCCN(Cc1cccc(-c2ccc(N3CCCC3)c(NC(=O)c3ccc4c(c3)OCO4)c2)c1)C(=O)N1CCOCC1
InChIInChI=1S/C33H39N5O5/c34-11-4-14-38(33(40)37-15-17-41-18-16-37)22-24-5-3-6-25(19-24)26-7-9-29(36-12-1-2-13-36)28(20-26)35-32(39)27-8-10-30-31(21-27)43-23-42-30/h3,5-10,19-21H,1-2,4,11-18,22-23,34H2,(H,35,39)
InChIKeyHTCUYHKOCBAEFI-UHFFFAOYSA-N
XLogP4.54
TPSA109.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-aminopropyl)-N-[[3-[4-(4-methylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)phenyl]phenyl]methyl]morpholine-4-carboxamide
CID 23736360
N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide
CID 23965841
N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 23910259
3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23877915
N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide
CID 23795021
3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23821900
N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide
CID 23798980
N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996637
N-(2-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996589
3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23932488
N-[2-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 46534125
N-(3-aminopropyl)-N-benzylazepane-1-carboxamide
CID 107366335

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide (CID 23938543) is N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide is NCCCN(Cc1cccc(-c2ccc(N3CCCC3)c(NC(=O)c3ccc4c(c3)OCO4)c2)c1)C(=O)N1CCOCC1.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide?
The InChIKey is HTCUYHKOCBAEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5/c34-11-4-14-38(33(40)37-15-17-41-18-16-37)22-24-5-3-6-25(19-24)26-7-9-29(36-12-1-2-13-36)28(20-26)35-32(39)27-8-10-30-31(21-27)43-23-42-30/h3,5-10,19-21H,1-2,4,11-18,22-23,34H2,(H,35,39).
What are the key properties of N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide?
N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 23938543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).