tert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

C26H34N6O4 — CID 90998031

IUPACtert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N(O)CCCc2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C26H34N6O4/c1-25(2,3)36-24(34)30-26(23(33)32(35)15-7-10-19-8-5-4-6-9-19)12-16-31(17-13-26)22-20-11-14-27-21(20)28-18-29-22/h4-6,8-9,11,14,18,35H,7,10,12-13,15-17H2,1-3H3,(H,30,34)(H,27,28,29)
InChIKeyIMLFLLUOTLHXQI-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.67
Rot. Bonds7

About tert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

tert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 90998031) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is tert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
PubChem CID90998031
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Nametert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N(O)CCCc2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C26H34N6O4/c1-25(2,3)36-24(34)30-26(23(33)32(35)15-7-10-19-8-5-4-6-9-19)12-16-31(17-13-26)22-20-11-14-27-21(20)28-18-29-22/h4-6,8-9,11,14,18,35H,7,10,12-13,15-17H2,1-3H3,(H,30,34)(H,27,28,29)
InChIKeyIMLFLLUOTLHXQI-UHFFFAOYSA-N
XLogP3.67
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (CID 90998031) is tert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)N(O)CCCc2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of tert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The InChIKey is IMLFLLUOTLHXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-25(2,3)36-24(34)30-26(23(33)32(35)15-7-10-19-8-5-4-6-9-19)12-16-31(17-13-26)22-20-11-14-27-21(20)28-18-29-22/h4-6,8-9,11,14,18,35H,7,10,12-13,15-17H2,1-3H3,(H,30,34)(H,27,28,29).
What are the key properties of tert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
tert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 494.60 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 90998031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).