methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-[2-methoxyethyl(methyl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

C25H39N5O5 — CID 59495980

IUPACmethyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-[2-methoxyethyl(methyl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
SMILESCOCCN(C)c1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1/C=C/C(C)(C)NC(=O)OC
InChIInChI=1S/C25H39N5O5/c1-24(2,28-23(32)35-5)6-7-30-22(29(3)8-9-34-4)19(15-26-30)21(31)27-20-17-10-16-11-18(20)14-25(33,12-16)13-17/h6-7,15-18,20,33H,8-14H2,1-5H3,(H,27,31)(H,28,32)/b7-6+
InChIKeySBXQJLSUSNAUJX-VOTSOKGWSA-N
MW489.62 g/mol
LogP2.24
Rot. Bonds9

About methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-[2-methoxyethyl(methyl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-[2-methoxyethyl(methyl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (PubChem CID 59495980) has the molecular formula C25H39N5O5 and a molecular weight of 489.62 g/mol. Its IUPAC name is methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-[2-methoxyethyl(methyl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-[2-methoxyethyl(methyl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
PubChem CID59495980
Molecular FormulaC25H39N5O5
Molecular Weight489.62 g/mol
Exact Mass489.30
IUPAC Namemethyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-[2-methoxyethyl(methyl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
SMILESCOCCN(C)c1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1/C=C/C(C)(C)NC(=O)OC
InChIInChI=1S/C25H39N5O5/c1-24(2,28-23(32)35-5)6-7-30-22(29(3)8-9-34-4)19(15-26-30)21(31)27-20-17-10-16-11-18(20)14-25(33,12-16)13-17/h6-7,15-18,20,33H,8-14H2,1-5H3,(H,27,31)(H,28,32)/b7-6+
InChIKeySBXQJLSUSNAUJX-VOTSOKGWSA-N
XLogP2.24
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-[2-methoxyethyl(methyl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-[2-methoxyethyl(methyl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (CID 59495980) is methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-[2-methoxyethyl(methyl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-[2-methoxyethyl(methyl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-[2-methoxyethyl(methyl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is COCCN(C)c1c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cnn1/C=C/C(C)(C)NC(=O)OC.
What is the InChIKey of methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-[2-methoxyethyl(methyl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The InChIKey is SBXQJLSUSNAUJX-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H39N5O5/c1-24(2,28-23(32)35-5)6-7-30-22(29(3)8-9-34-4)19(15-26-30)21(31)27-20-17-10-16-11-18(20)14-25(33,12-16)13-17/h6-7,15-18,20,33H,8-14H2,1-5H3,(H,27,31)(H,28,32)/b7-6+.
What are the key properties of methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-[2-methoxyethyl(methyl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-[2-methoxyethyl(methyl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate has a molecular weight of 489.62 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-[2-methoxyethyl(methyl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 59495980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).