N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide

C35H47N5O3 — CID 139917007

IUPACN-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(C(=O)NC1CCN(C/C3=C/CCCCCCC3)CC1)c1ccccc1O2)NC1CCNCC1
InChIInChI=1S/C35H47N5O3/c41-34(37-27-17-21-40(22-18-27)24-25-9-5-3-1-2-4-6-10-25)33-29-11-7-8-12-31(29)43-32-14-13-28(23-30(32)33)39-35(42)38-26-15-19-36-20-16-26/h7-9,11-14,23,26-27,33,36H,1-6,10,15-22,24H2,(H,37,41)(H2,38,39,42)/b25-9+
InChIKeyRQHOPZVNJBAZLB-YCPBAFNGSA-N
MW585.79 g/mol
LogP6.05
Rot. Bonds6

About N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide

N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide (PubChem CID 139917007) has the molecular formula C35H47N5O3 and a molecular weight of 585.79 g/mol. Its IUPAC name is N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide
PubChem CID139917007
Molecular FormulaC35H47N5O3
Molecular Weight585.79 g/mol
Exact Mass585.37
IUPAC NameN-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(C(=O)NC1CCN(C/C3=C/CCCCCCC3)CC1)c1ccccc1O2)NC1CCNCC1
InChIInChI=1S/C35H47N5O3/c41-34(37-27-17-21-40(22-18-27)24-25-9-5-3-1-2-4-6-10-25)33-29-11-7-8-12-31(29)43-32-14-13-28(23-30(32)33)39-35(42)38-26-15-19-36-20-16-26/h7-9,11-14,23,26-27,33,36H,1-6,10,15-22,24H2,(H,37,41)(H2,38,39,42)/b25-9+
InChIKeyRQHOPZVNJBAZLB-YCPBAFNGSA-N
XLogP6.05
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[9-[[1-[[(1E)-cycloocten-1-yl]methyl]piperidin-4-yl]carbamoyl]-9H-xanthen-2-yl]carbamate
CID 139917008
2-(4-aminopiperidine-1-carbonyl)-N-[1-(cyclononen-1-ylmethyl)piperidin-4-yl]-9H-xanthene-9-carboxamide
CID 70133703
2-N-(3-aminopropyl)-9-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-2,9-dicarboxamide
CID 139916997
N-cyclohexyl-9H-xanthene-9-carboxamide
CID 718107
methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate
CID 23283036
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
N-[1-(cyclooctylmethyl)piperidin-4-yl]-2,7-bis(ethenyl)-9H-xanthene-9-carboxamide
CID 23283049
N-[1-(3-oxoundecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide
CID 57244164
N-[1-(2-methyldecyl)piperidin-4-yl]-9H-xanthene-9-carboxamide
CID 57115077
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-9H-xanthene-9-carboxamide
CID 9049776
1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 22580866
2-(cyclohexen-1-yl)-N-[(3S)-pyrrolidin-3-yl]acetamide
CID 79688799

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide?
The IUPAC name of N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide (CID 139917007) is N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide is O=C(Nc1ccc2c(c1)C(C(=O)NC1CCN(C/C3=C/CCCCCCC3)CC1)c1ccccc1O2)NC1CCNCC1.
What is the InChIKey of N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide?
The InChIKey is RQHOPZVNJBAZLB-YCPBAFNGSA-N. The full InChI is InChI=1S/C35H47N5O3/c41-34(37-27-17-21-40(22-18-27)24-25-9-5-3-1-2-4-6-10-25)33-29-11-7-8-12-31(29)43-32-14-13-28(23-30(32)33)39-35(42)38-26-15-19-36-20-16-26/h7-9,11-14,23,26-27,33,36H,1-6,10,15-22,24H2,(H,37,41)(H2,38,39,42)/b25-9+.
What are the key properties of N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide?
N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide has a molecular weight of 585.79 g/mol, XLogP of 6.05, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-2-(piperidin-4-ylcarbamoylamino)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 139917007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).