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

C24H37N5O4 — CID 59495904

IUPACmethyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1NC(C)C
InChIInChI=1S/C24H37N5O4/c1-14(2)26-20-18(13-25-29(20)7-6-23(3,4)28-22(31)33-5)21(30)27-19-16-8-15-9-17(19)12-24(32,10-15)11-16/h6-7,13-17,19,26,32H,8-12H2,1-5H3,(H,27,30)(H,28,31)/b7-6+
InChIKeyYGWWKCTXIUIEJT-VOTSOKGWSA-N
MW459.59 g/mol
LogP2.98
Rot. Bonds7

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

methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (PubChem CID 59495904) has the molecular formula C24H37N5O4 and a molecular weight of 459.59 g/mol. Its IUPAC name is methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
PubChem CID59495904
Molecular FormulaC24H37N5O4
Molecular Weight459.59 g/mol
Exact Mass459.28
IUPAC Namemethyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1NC(C)C
InChIInChI=1S/C24H37N5O4/c1-14(2)26-20-18(13-25-29(20)7-6-23(3,4)28-22(31)33-5)21(30)27-19-16-8-15-9-17(19)12-24(32,10-15)11-16/h6-7,13-17,19,26,32H,8-12H2,1-5H3,(H,27,30)(H,28,31)/b7-6+
InChIKeyYGWWKCTXIUIEJT-VOTSOKGWSA-N
XLogP2.98
TPSA117.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)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-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (CID 59495904) is methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)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-(propan-2-ylamino)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-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is COC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1NC(C)C.
What is the InChIKey of methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The InChIKey is YGWWKCTXIUIEJT-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H37N5O4/c1-14(2)26-20-18(13-25-29(20)7-6-23(3,4)28-22(31)33-5)21(30)27-19-16-8-15-9-17(19)12-24(32,10-15)11-16/h6-7,13-17,19,26,32H,8-12H2,1-5H3,(H,27,30)(H,28,31)/b7-6+.
What are the key properties of methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 2.98, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 59495904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).