[4,8-bis(cyclohexanecarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-cyclohexylmethanone;cycloheptanecarbaldehyde

C39H68N4O4 — CID 142113322

IUPAC[4,8-bis(cyclohexanecarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-cyclohexylmethanone;cycloheptanecarbaldehyde
SMILESO=C(C1CCCCC1)N1CCCN(C(=O)C2CCCCC2)CCN(C(=O)C2CCCCC2)CCCNCC1.O=CC1CCCCCC1
InChIInChI=1S/C31H54N4O3.C8H14O/c36-29(26-12-4-1-5-13-26)33-21-11-22-35(31(38)28-16-8-3-9-17-28)25-24-34(20-10-18-32-19-23-33)30(37)27-14-6-2-7-15-27;9-7-8-5-3-1-2-4-6-8/h26-28,32H,1-25H2;7-8H,1-6H2
InChIKeySOIKXTPOEIFPRX-UHFFFAOYSA-N
MW657.00 g/mol
LogP6.75
Rot. Bonds4

About [4,8-bis(cyclohexanecarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-cyclohexylmethanone;cycloheptanecarbaldehyde

[4,8-bis(cyclohexanecarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-cyclohexylmethanone;cycloheptanecarbaldehyde (PubChem CID 142113322) has the molecular formula C39H68N4O4 and a molecular weight of 657.00 g/mol. Its IUPAC name is [4,8-bis(cyclohexanecarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-cyclohexylmethanone;cycloheptanecarbaldehyde.

Molecular Properties

Compound Name[4,8-bis(cyclohexanecarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-cyclohexylmethanone;cycloheptanecarbaldehyde
PubChem CID142113322
Molecular FormulaC39H68N4O4
Molecular Weight657.00 g/mol
Exact Mass656.52
IUPAC Name[4,8-bis(cyclohexanecarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-cyclohexylmethanone;cycloheptanecarbaldehyde
SMILESO=C(C1CCCCC1)N1CCCN(C(=O)C2CCCCC2)CCN(C(=O)C2CCCCC2)CCCNCC1.O=CC1CCCCCC1
InChIInChI=1S/C31H54N4O3.C8H14O/c36-29(26-12-4-1-5-13-26)33-21-11-22-35(31(38)28-16-8-3-9-17-28)25-24-34(20-10-18-32-19-23-33)30(37)27-14-6-2-7-15-27;9-7-8-5-3-1-2-4-6-8/h26-28,32H,1-25H2;7-8H,1-6H2
InChIKeySOIKXTPOEIFPRX-UHFFFAOYSA-N
XLogP6.75
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.00
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl(1,4-diazepan-1-yl)methanone
CID 16775568
1-(cyclohexanecarbonyl)piperidine-4-carbaldehyde
CID 18352871
aziridin-1-yl(cyclohexyl)methanone
CID 2309619
cycloheptyl(pyrrolidin-1-yl)methanone
CID 62778687
cyclohexyl(piperidin-1-yl)methanone
CID 12760854
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
azepan-1-yl-[(3S)-piperidin-3-yl]methanone
CID 7169846
4-(cyclopropanecarbonyl)piperazine-1-carboxylic acid;cyclopropyl(piperazin-1-yl)methanone
CID 175756843
azocan-1-yl(piperidin-3-yl)methanone
CID 43211901
1-(cyclopropanecarbonyl)piperidine-3-carbaldehyde
CID 55268668
cyclopentyl-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
CID 95051296
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544689

Frequently Asked Questions

What is the IUPAC name of [4,8-bis(cyclohexanecarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-cyclohexylmethanone;cycloheptanecarbaldehyde?
The IUPAC name of [4,8-bis(cyclohexanecarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-cyclohexylmethanone;cycloheptanecarbaldehyde (CID 142113322) is [4,8-bis(cyclohexanecarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-cyclohexylmethanone;cycloheptanecarbaldehyde.
What is the SMILES notation for [4,8-bis(cyclohexanecarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-cyclohexylmethanone;cycloheptanecarbaldehyde?
The canonical SMILES for [4,8-bis(cyclohexanecarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-cyclohexylmethanone;cycloheptanecarbaldehyde is O=C(C1CCCCC1)N1CCCN(C(=O)C2CCCCC2)CCN(C(=O)C2CCCCC2)CCCNCC1.O=CC1CCCCCC1.
What is the InChIKey of [4,8-bis(cyclohexanecarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-cyclohexylmethanone;cycloheptanecarbaldehyde?
The InChIKey is SOIKXTPOEIFPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N4O3.C8H14O/c36-29(26-12-4-1-5-13-26)33-21-11-22-35(31(38)28-16-8-3-9-17-28)25-24-34(20-10-18-32-19-23-33)30(37)27-14-6-2-7-15-27;9-7-8-5-3-1-2-4-6-8/h26-28,32H,1-25H2;7-8H,1-6H2.
What are the key properties of [4,8-bis(cyclohexanecarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-cyclohexylmethanone;cycloheptanecarbaldehyde?
[4,8-bis(cyclohexanecarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-cyclohexylmethanone;cycloheptanecarbaldehyde has a molecular weight of 657.00 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis(cyclohexanecarbonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-cyclohexylmethanone;cycloheptanecarbaldehyde is sourced from PubChem (CID 142113322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).