(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[1-(1-adamantyl)ethyl]carbamate

C27H41N3O2 — CID 66647544

IUPAC(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[1-(1-adamantyl)ethyl]carbamate
SMILESCC(NC(=O)Oc1nn(C2CCCCC2)c2c1CCCCC2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H41N3O2/c1-18(27-15-19-12-20(16-27)14-21(13-19)17-27)28-26(31)32-25-23-10-6-3-7-11-24(23)30(29-25)22-8-4-2-5-9-22/h18-22H,2-17H2,1H3,(H,28,31)
InChIKeyMJWPGLUVPWZWBA-UHFFFAOYSA-N
MW439.64 g/mol
LogP6.35
Rot. Bonds4

About (1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[1-(1-adamantyl)ethyl]carbamate

(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[1-(1-adamantyl)ethyl]carbamate (PubChem CID 66647544) has the molecular formula C27H41N3O2 and a molecular weight of 439.64 g/mol. Its IUPAC name is (1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[1-(1-adamantyl)ethyl]carbamate.

Molecular Properties

Compound Name(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[1-(1-adamantyl)ethyl]carbamate
PubChem CID66647544
Molecular FormulaC27H41N3O2
Molecular Weight439.64 g/mol
Exact Mass439.32
IUPAC Name(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[1-(1-adamantyl)ethyl]carbamate
SMILESCC(NC(=O)Oc1nn(C2CCCCC2)c2c1CCCCC2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H41N3O2/c1-18(27-15-19-12-20(16-27)14-21(13-19)17-27)28-26(31)32-25-23-10-6-3-7-11-24(23)30(29-25)22-8-4-2-5-9-22/h18-22H,2-17H2,1H3,(H,28,31)
InChIKeyMJWPGLUVPWZWBA-UHFFFAOYSA-N
XLogP6.35
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[1-(1-adamantyl)ethyl]carbamate?
The IUPAC name of (1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[1-(1-adamantyl)ethyl]carbamate (CID 66647544) is (1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[1-(1-adamantyl)ethyl]carbamate.
What is the SMILES notation for (1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[1-(1-adamantyl)ethyl]carbamate?
The canonical SMILES for (1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[1-(1-adamantyl)ethyl]carbamate is CC(NC(=O)Oc1nn(C2CCCCC2)c2c1CCCCC2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[1-(1-adamantyl)ethyl]carbamate?
The InChIKey is MJWPGLUVPWZWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O2/c1-18(27-15-19-12-20(16-27)14-21(13-19)17-27)28-26(31)32-25-23-10-6-3-7-11-24(23)30(29-25)22-8-4-2-5-9-22/h18-22H,2-17H2,1H3,(H,28,31).
What are the key properties of (1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[1-(1-adamantyl)ethyl]carbamate?
(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[1-(1-adamantyl)ethyl]carbamate has a molecular weight of 439.64 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[1-(1-adamantyl)ethyl]carbamate is sourced from PubChem (CID 66647544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).