2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide

C33H44N4O3 — CID 139916997

IUPAC2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide
SMILESNCCCNC(=O)c1ccc2c(c1)C(C(=O)NC1CCN(C/C3=C/CCCCCCC3)CC1)c1ccccc1O2
InChIInChI=1S/C33H44N4O3/c34-18-9-19-35-32(38)25-14-15-30-28(22-25)31(27-12-7-8-13-29(27)40-30)33(39)36-26-16-20-37(21-17-26)23-24-10-5-3-1-2-4-6-11-24/h7-8,10,12-15,22,26,31H,1-6,9,11,16-21,23,34H2,(H,35,38)(H,36,39)/b24-10+
InChIKeyIMSHGQMAJYJINO-YSURURNPSA-N
MW544.74 g/mol
LogP5.25
Rot. Bonds8

About 2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide

2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide (PubChem CID 139916997) has the molecular formula C33H44N4O3 and a molecular weight of 544.74 g/mol. Its IUPAC name is 2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide.

Molecular Properties

Compound Name2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide
PubChem CID139916997
Molecular FormulaC33H44N4O3
Molecular Weight544.74 g/mol
Exact Mass544.34
IUPAC Name2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide
SMILESNCCCNC(=O)c1ccc2c(c1)C(C(=O)NC1CCN(C/C3=C/CCCCCCC3)CC1)c1ccccc1O2
InChIInChI=1S/C33H44N4O3/c34-18-9-19-35-32(38)25-14-15-30-28(22-25)31(27-12-7-8-13-29(27)40-30)33(39)36-26-16-20-37(21-17-26)23-24-10-5-3-1-2-4-6-11-24/h7-8,10,12-15,22,26,31H,1-6,9,11,16-21,23,34H2,(H,35,38)(H,36,39)/b24-10+
InChIKeyIMSHGQMAJYJINO-YSURURNPSA-N
XLogP5.25
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-(4-aminopiperidine-1-carbonyl)-N-[1-(cyclononen-1-ylmethyl)piperidin-4-yl]-9H-xanthene-9-carboxamide
CID 70133703
prop-2-enyl N-[9-[[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]carbamoyl]-9H-xanthen-2-yl]carbamate
CID 139917008
N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide
CID 139917007
methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate
CID 23283036
N-cyclohexyl-9H-xanthene-9-carboxamide
CID 718107
2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide
CID 23283060
N-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide
CID 57244164
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide
CID 9049776
N-(1-benzylpiperidin-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 2814953
N-[3-(3-aminopropylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119406678
N-[1-(cyclooctylmethyl)piperidin-4-yl]-2,7-bis(ethenyl)-9H-xanthene-9-carboxamide
CID 23283049
N-[4-[(1-benzylpiperidin-4-yl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 27673315

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide?
The IUPAC name of 2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide (CID 139916997) is 2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide.
What is the SMILES notation for 2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide?
The canonical SMILES for 2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide is NCCCNC(=O)c1ccc2c(c1)C(C(=O)NC1CCN(C/C3=C/CCCCCCC3)CC1)c1ccccc1O2.
What is the InChIKey of 2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide?
The InChIKey is IMSHGQMAJYJINO-YSURURNPSA-N. The full InChI is InChI=1S/C33H44N4O3/c34-18-9-19-35-32(38)25-14-15-30-28(22-25)31(27-12-7-8-13-29(27)40-30)33(39)36-26-16-20-37(21-17-26)23-24-10-5-3-1-2-4-6-11-24/h7-8,10,12-15,22,26,31H,1-6,9,11,16-21,23,34H2,(H,35,38)(H,36,39)/b24-10+.
What are the key properties of 2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide?
2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide has a molecular weight of 544.74 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide is sourced from PubChem (CID 139916997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).