tert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate

C29H37N5O3 — CID 59830877

IUPACtert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate
SMILESCc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C29H37N5O3/c1-20-24(18-33(5)32-20)19-34-16-14-22(15-17-34)21-10-12-23(13-11-21)27(35)30-25-8-6-7-9-26(25)31-28(36)37-29(2,3)4/h6-13,18,22H,14-17,19H2,1-5H3,(H,30,35)(H,31,36)
InChIKeyWZOSGZWYATWCRU-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.71
Rot. Bonds6

About tert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate (PubChem CID 59830877) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate
PubChem CID59830877
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Nametert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate
SMILESCc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C29H37N5O3/c1-20-24(18-33(5)32-20)19-34-16-14-22(15-17-34)21-10-12-23(13-11-21)27(35)30-25-8-6-7-9-26(25)31-28(36)37-29(2,3)4/h6-13,18,22H,14-17,19H2,1-5H3,(H,30,35)(H,31,36)
InChIKeyWZOSGZWYATWCRU-UHFFFAOYSA-N
XLogP5.71
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate (CID 59830877) is tert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate is Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of tert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate?
The InChIKey is WZOSGZWYATWCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-20-24(18-33(5)32-20)19-34-16-14-22(15-17-34)21-10-12-23(13-11-21)27(35)30-25-8-6-7-9-26(25)31-28(36)37-29(2,3)4/h6-13,18,22H,14-17,19H2,1-5H3,(H,30,35)(H,31,36).
What are the key properties of tert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate has a molecular weight of 503.65 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 59830877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).