(3S)-4-[1-[1-[4-[4-(2,2-dimethylpropyl)triazol-1-yl]piperidin-2-yl]-2-methylpropan-2-yl]piperidin-4-yl]-3-methylmorpholine

C26H48N6O — CID 129149565

IUPAC(3S)-4-[1-[1-[4-[4-(2,2-dimethylpropyl)triazol-1-yl]piperidin-2-yl]-2-methylpropan-2-yl]piperidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1C1CCN(C(C)(C)CC2CC(n3cc(CC(C)(C)C)nn3)CCN2)CC1
InChIInChI=1S/C26H48N6O/c1-20-19-33-14-13-31(20)23-8-11-30(12-9-23)26(5,6)17-21-15-24(7-10-27-21)32-18-22(28-29-32)16-25(2,3)4/h18,20-21,23-24,27H,7-17,19H2,1-6H3/t20-,21?,24?/m0/s1
InChIKeyJNBMVHMPMFSWKO-MFMCRYCZSA-N
MW460.71 g/mol
LogP3.51
Rot. Bonds6

About (3S)-4-[1-[1-[4-[4-(2,2-dimethylpropyl)triazol-1-yl]piperidin-2-yl]-2-methylpropan-2-yl]piperidin-4-yl]-3-methylmorpholine

(3S)-4-[1-[1-[4-[4-(2,2-dimethylpropyl)triazol-1-yl]piperidin-2-yl]-2-methylpropan-2-yl]piperidin-4-yl]-3-methylmorpholine (PubChem CID 129149565) has the molecular formula C26H48N6O and a molecular weight of 460.71 g/mol. Its IUPAC name is (3S)-4-[1-[1-[4-[4-(2,2-dimethylpropyl)triazol-1-yl]piperidin-2-yl]-2-methylpropan-2-yl]piperidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[1-[1-[4-[4-(2,2-dimethylpropyl)triazol-1-yl]piperidin-2-yl]-2-methylpropan-2-yl]piperidin-4-yl]-3-methylmorpholine
PubChem CID129149565
Molecular FormulaC26H48N6O
Molecular Weight460.71 g/mol
Exact Mass460.39
IUPAC Name(3S)-4-[1-[1-[4-[4-(2,2-dimethylpropyl)triazol-1-yl]piperidin-2-yl]-2-methylpropan-2-yl]piperidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1C1CCN(C(C)(C)CC2CC(n3cc(CC(C)(C)C)nn3)CCN2)CC1
InChIInChI=1S/C26H48N6O/c1-20-19-33-14-13-31(20)23-8-11-30(12-9-23)26(5,6)17-21-15-24(7-10-27-21)32-18-22(28-29-32)16-25(2,3)4/h18,20-21,23-24,27H,7-17,19H2,1-6H3/t20-,21?,24?/m0/s1
InChIKeyJNBMVHMPMFSWKO-MFMCRYCZSA-N
XLogP3.51
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.71
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[1-[1-[4-[4-(2,2-dimethylpropyl)triazol-1-yl]piperidin-2-yl]-2-methylpropan-2-yl]piperidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[1-[1-[4-[4-(2,2-dimethylpropyl)triazol-1-yl]piperidin-2-yl]-2-methylpropan-2-yl]piperidin-4-yl]-3-methylmorpholine (CID 129149565) is (3S)-4-[1-[1-[4-[4-(2,2-dimethylpropyl)triazol-1-yl]piperidin-2-yl]-2-methylpropan-2-yl]piperidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[1-[1-[4-[4-(2,2-dimethylpropyl)triazol-1-yl]piperidin-2-yl]-2-methylpropan-2-yl]piperidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[1-[1-[4-[4-(2,2-dimethylpropyl)triazol-1-yl]piperidin-2-yl]-2-methylpropan-2-yl]piperidin-4-yl]-3-methylmorpholine is C[C@H]1COCCN1C1CCN(C(C)(C)CC2CC(n3cc(CC(C)(C)C)nn3)CCN2)CC1.
What is the InChIKey of (3S)-4-[1-[1-[4-[4-(2,2-dimethylpropyl)triazol-1-yl]piperidin-2-yl]-2-methylpropan-2-yl]piperidin-4-yl]-3-methylmorpholine?
The InChIKey is JNBMVHMPMFSWKO-MFMCRYCZSA-N. The full InChI is InChI=1S/C26H48N6O/c1-20-19-33-14-13-31(20)23-8-11-30(12-9-23)26(5,6)17-21-15-24(7-10-27-21)32-18-22(28-29-32)16-25(2,3)4/h18,20-21,23-24,27H,7-17,19H2,1-6H3/t20-,21?,24?/m0/s1.
What are the key properties of (3S)-4-[1-[1-[4-[4-(2,2-dimethylpropyl)triazol-1-yl]piperidin-2-yl]-2-methylpropan-2-yl]piperidin-4-yl]-3-methylmorpholine?
(3S)-4-[1-[1-[4-[4-(2,2-dimethylpropyl)triazol-1-yl]piperidin-2-yl]-2-methylpropan-2-yl]piperidin-4-yl]-3-methylmorpholine has a molecular weight of 460.71 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[1-[1-[4-[4-(2,2-dimethylpropyl)triazol-1-yl]piperidin-2-yl]-2-methylpropan-2-yl]piperidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 129149565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).