1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea

C33H46N4O2 — CID 118712508

IUPAC1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea
SMILESO=C(NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1)NC1CCCCCCCCCCC1
InChIInChI=1S/C33H46N4O2/c38-31(36-37-32(39)34-26-12-8-6-4-2-1-3-5-7-9-13-26)30-19-28(27-14-10-11-15-29(27)35-30)33-20-23-16-24(21-33)18-25(17-23)22-33/h10-11,14-15,19,23-26H,1-9,12-13,16-18,20-22H2,(H,36,38)(H2,34,37,39)
InChIKeyLGYLSADFPRNDIL-UHFFFAOYSA-N
MW530.76 g/mol
LogP7.32
Rot. Bonds3

About 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea

1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea (PubChem CID 118712508) has the molecular formula C33H46N4O2 and a molecular weight of 530.76 g/mol. Its IUPAC name is 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea.

Molecular Properties

Compound Name1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea
PubChem CID118712508
Molecular FormulaC33H46N4O2
Molecular Weight530.76 g/mol
Exact Mass530.36
IUPAC Name1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea
SMILESO=C(NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1)NC1CCCCCCCCCCC1
InChIInChI=1S/C33H46N4O2/c38-31(36-37-32(39)34-26-12-8-6-4-2-1-3-5-7-9-13-26)30-19-28(27-14-10-11-15-29(27)35-30)33-20-23-16-24(21-33)18-25(17-23)22-33/h10-11,14-15,19,23-26H,1-9,12-13,16-18,20-22H2,(H,36,38)(H2,34,37,39)
InChIKeyLGYLSADFPRNDIL-UHFFFAOYSA-N
XLogP7.32
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-acetyl-4-(1-adamantyl)quinoline-2-carbohydrazide
CID 16727608
4-(1-adamantyl)-N'-[(2S)-2-aminopropanoyl]quinoline-2-carbohydrazide
CID 42631594
4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide
CID 42631600
1-cyclohexyl-3-[(2-phenylquinoline-4-carbonyl)amino]urea
CID 3285527
tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42632031
1-cyclohexyl-3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]urea
CID 5076844
N-benzyl-4-[2-(cyclohexylcarbamoyl)hydrazinyl]-4-oxobutanamide
CID 2959299
1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea
CID 2837015
N-cyclooctylquinoxaline-2-carboxamide
CID 22136387
N-cycloheptyl-2-methylquinazoline-4-carboxamide
CID 110702850
2-amino-N-cyclohexylquinazoline-4-carboxamide
CID 24749596
N-cycloheptylcinnoline-3-carboxamide
CID 110705102

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea?
The IUPAC name of 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea (CID 118712508) is 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea.
What is the SMILES notation for 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea?
The canonical SMILES for 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea is O=C(NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1)NC1CCCCCCCCCCC1.
What is the InChIKey of 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea?
The InChIKey is LGYLSADFPRNDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O2/c38-31(36-37-32(39)34-26-12-8-6-4-2-1-3-5-7-9-13-26)30-19-28(27-14-10-11-15-29(27)35-30)33-20-23-16-24(21-33)18-25(17-23)22-33/h10-11,14-15,19,23-26H,1-9,12-13,16-18,20-22H2,(H,36,38)(H2,34,37,39).
What are the key properties of 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea?
1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea has a molecular weight of 530.76 g/mol, XLogP of 7.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea is sourced from PubChem (CID 118712508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).