(4R,5S)-2,2-dimethyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(sulfonylmethyl)-1,3-dioxolane-4-carboxamide;naphthalene

C33H40N2O5S — CID 87917173

About (4R,5S)-2,2-dimethyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(sulfonylmethyl)-1,3-dioxolane-4-carboxamide;naphthalene

(4R,5S)-2,2-dimethyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(sulfonylmethyl)-1,3-dioxolane-4-carboxamide;naphthalene (PubChem CID 87917173) has the molecular formula C33H40N2O5S and a molecular weight of 576.76 g/mol. Its IUPAC name is (4R,5S)-2,2-dimethyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(sulfonylmethyl)-1,3-dioxolane-4-carboxamide;naphthalene.

Molecular Properties

• Compound Name: (4R,5S)-2,2-dimethyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(sulfonylmethyl)-1,3-dioxolane-4-carboxamide;naphthalene
• PubChem CID: 87917173
• Molecular Formula: C33H40N2O5S
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.27
• IUPAC Name: (4R,5S)-2,2-dimethyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(sulfonylmethyl)-1,3-dioxolane-4-carboxamide;naphthalene
• SMILES: CC1(C)O[C@H](C=S(=O)=O)[C@H](C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)O1.c1ccc2ccccc2c1
• InChI: InChI=1S/C23H32N2O5S.C10H8/c1-23(2)29-20(15-31(27)28)21(30-23)22(26)24-19-8-6-7-17-13-16(9-10-18(17)19)14-25-11-4-3-5-12-25;1-2-6-10-8-4-3-7-9(10)5-1/h9-10,13,15,19-21H,3-8,11-12,14H2,1-2H3,(H,24,26);1-8H/t19-,20-,21-;/m1./s1
• InChIKey: MUJVPIMZYGWBCZ-UOUVWZHNSA-N
• XLogP: 5.21
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2,2-dimethyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(sulfonylmethyl)-1,3-dioxolane-4-carboxamide;naphthalene?

The IUPAC name of (4R,5S)-2,2-dimethyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(sulfonylmethyl)-1,3-dioxolane-4-carboxamide;naphthalene (CID 87917173) is (4R,5S)-2,2-dimethyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(sulfonylmethyl)-1,3-dioxolane-4-carboxamide;naphthalene.

What is the SMILES notation for (4R,5S)-2,2-dimethyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(sulfonylmethyl)-1,3-dioxolane-4-carboxamide;naphthalene?

The canonical SMILES for (4R,5S)-2,2-dimethyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(sulfonylmethyl)-1,3-dioxolane-4-carboxamide;naphthalene is CC1(C)O[C@H](C=S(=O)=O)[C@H](C(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)O1.c1ccc2ccccc2c1.

What is the InChIKey of (4R,5S)-2,2-dimethyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(sulfonylmethyl)-1,3-dioxolane-4-carboxamide;naphthalene?

The InChIKey is MUJVPIMZYGWBCZ-UOUVWZHNSA-N. The full InChI is InChI=1S/C23H32N2O5S.C10H8/c1-23(2)29-20(15-31(27)28)21(30-23)22(26)24-19-8-6-7-17-13-16(9-10-18(17)19)14-25-11-4-3-5-12-25;1-2-6-10-8-4-3-7-9(10)5-1/h9-10,13,15,19-21H,3-8,11-12,14H2,1-2H3,(H,24,26);1-8H/t19-,20-,21-;/m1./s1.

What are the key properties of (4R,5S)-2,2-dimethyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(sulfonylmethyl)-1,3-dioxolane-4-carboxamide;naphthalene?

(4R,5S)-2,2-dimethyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(sulfonylmethyl)-1,3-dioxolane-4-carboxamide;naphthalene has a molecular weight of 576.76 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-2,2-dimethyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(sulfonylmethyl)-1,3-dioxolane-4-carboxamide;naphthalene is sourced from PubChem (CID 87917173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).