[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C27H33N3O4 — CID 3678302

IUPAC[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCC1CCc2[nH]c3ccc(C(=O)OCC(=O)NC(=O)NC45CC6CC(CC(C6)C4)C5)cc3c2C1
InChIInChI=1S/C27H33N3O4/c1-15-2-4-22-20(6-15)21-10-19(3-5-23(21)28-22)25(32)34-14-24(31)29-26(33)30-27-11-16-7-17(12-27)9-18(8-16)13-27/h3,5,10,15-18,28H,2,4,6-9,11-14H2,1H3,(H2,29,30,31,33)
InChIKeyMQTJNOYYFMQNQC-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.24
Rot. Bonds4

About [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 3678302) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID3678302
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCC1CCc2[nH]c3ccc(C(=O)OCC(=O)NC(=O)NC45CC6CC(CC(C6)C4)C5)cc3c2C1
InChIInChI=1S/C27H33N3O4/c1-15-2-4-22-20(6-15)21-10-19(3-5-23(21)28-22)25(32)34-14-24(31)29-26(33)30-27-11-16-7-17(12-27)9-18(8-16)13-27/h3,5,10,15-18,28H,2,4,6-9,11-14H2,1H3,(H2,29,30,31,33)
InChIKeyMQTJNOYYFMQNQC-UHFFFAOYSA-N
XLogP4.24
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2649013
[2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 51660182
[2-(2-methylpropylamino)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2649029
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 42969662
[2-(furan-2-ylmethylamino)-2-oxoethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2654493
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 16527888
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 42902545
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260860
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 16541981
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 9117094
6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 4052175
pyridin-2-ylmethyl 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 43009061

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 3678302) is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is CC1CCc2[nH]c3ccc(C(=O)OCC(=O)NC(=O)NC45CC6CC(CC(C6)C4)C5)cc3c2C1.
What is the InChIKey of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is MQTJNOYYFMQNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-15-2-4-22-20(6-15)21-10-19(3-5-23(21)28-22)25(32)34-14-24(31)29-26(33)30-27-11-16-7-17(12-27)9-18(8-16)13-27/h3,5,10,15-18,28H,2,4,6-9,11-14H2,1H3,(H2,29,30,31,33).
What are the key properties of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 3678302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).