(3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone

C22H33N7O3 — CID 16671761

IUPAC(3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCC[C@H](Cn2cc(C(=O)N3CCOCC3)nn2)C1
InChIInChI=1S/C22H33N7O3/c1-22(2,3)19-12-18(26(4)24-19)21(31)28-7-5-6-16(13-28)14-29-15-17(23-25-29)20(30)27-8-10-32-11-9-27/h12,15-16H,5-11,13-14H2,1-4H3/t16-/m0/s1
InChIKeySOURDNRWDKTADN-INIZCTEOSA-N
MW443.55 g/mol
LogP1.33
Rot. Bonds4

About (3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone

(3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 16671761) has the molecular formula C22H33N7O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID16671761
Molecular FormulaC22H33N7O3
Molecular Weight443.55 g/mol
Exact Mass443.26
IUPAC Name(3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCC[C@H](Cn2cc(C(=O)N3CCOCC3)nn2)C1
InChIInChI=1S/C22H33N7O3/c1-22(2,3)19-12-18(26(4)24-19)21(31)28-7-5-6-16(13-28)14-29-15-17(23-25-29)20(30)27-8-10-32-11-9-27/h12,15-16H,5-11,13-14H2,1-4H3/t16-/m0/s1
InChIKeySOURDNRWDKTADN-INIZCTEOSA-N
XLogP1.33
TPSA98.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone (CID 16671761) is (3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone is Cn1nc(C(C)(C)C)cc1C(=O)N1CCC[C@H](Cn2cc(C(=O)N3CCOCC3)nn2)C1.
What is the InChIKey of (3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is SOURDNRWDKTADN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H33N7O3/c1-22(2,3)19-12-18(26(4)24-19)21(31)28-7-5-6-16(13-28)14-29-15-17(23-25-29)20(30)27-8-10-32-11-9-27/h12,15-16H,5-11,13-14H2,1-4H3/t16-/m0/s1.
What are the key properties of (3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
(3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 443.55 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1-methylpyrazol-5-yl)-[(3S)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 16671761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).