methyl N-[2-[(R)-(3-chlorophenyl)-[1-[[(2S)-1-(methylamino)-3-[(5R)-3-tricyclo[3.3.1.03,7]nonanyl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C30H45ClN4O4 — CID 16717942

About methyl N-[2-[(R)-(3-chlorophenyl)-[1-[[(2S)-1-(methylamino)-3-[(5R)-3-tricyclo[3.3.1.03,7]nonanyl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(R)-(3-chlorophenyl)-[1-[[(2S)-1-(methylamino)-3-[(5R)-3-tricyclo[3.3.1.03,7]nonanyl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 16717942) has the molecular formula C30H45ClN4O4 and a molecular weight of 561.17 g/mol. Its IUPAC name is methyl N-[2-[(R)-(3-chlorophenyl)-[1-[[(2S)-1-(methylamino)-3-[(5R)-3-tricyclo[3.3.1.03,7]nonanyl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(R)-(3-chlorophenyl)-[1-[[(2S)-1-(methylamino)-3-[(5R)-3-tricyclo[3.3.1.03,7]nonanyl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• PubChem CID: 16717942
• Molecular Formula: C30H45ClN4O4
• Molecular Weight: 561.17 g/mol
• Exact Mass: 560.31
• IUPAC Name: methyl N-[2-[(R)-(3-chlorophenyl)-[1-[[(2S)-1-(methylamino)-3-[(5R)-3-tricyclo[3.3.1.03,7]nonanyl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• SMILES: CNC[C@H](CC12CC3CC1C[C@@H](C3)C2)NC(=O)N1CCCC([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C30H45ClN4O4/c1-32-18-26(17-30-15-20-11-21(16-30)13-24(30)12-20)34-28(36)35-9-4-6-23(19-35)27(22-5-3-7-25(31)14-22)39-10-8-33-29(37)38-2/h3,5,7,14,20-21,23-24,26-27,32H,4,6,8-13,15-19H2,1-2H3,(H,33,37)(H,34,36)/t20-,21?,23?,24?,26+,27+,30?/m1/s1
• InChIKey: RIAJTRCODMFJDJ-JUHINBLGSA-N
• XLogP: 4.98
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.17
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[1-[[(2S)-1-(methylamino)-3-[(5R)-3-tricyclo[3.3.1.03,7]nonanyl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[1-[[(2S)-1-(methylamino)-3-[(5R)-3-tricyclo[3.3.1.03,7]nonanyl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 16717942) is methyl N-[2-[(R)-(3-chlorophenyl)-[1-[[(2S)-1-(methylamino)-3-[(5R)-3-tricyclo[3.3.1.03,7]nonanyl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(R)-(3-chlorophenyl)-[1-[[(2S)-1-(methylamino)-3-[(5R)-3-tricyclo[3.3.1.03,7]nonanyl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(R)-(3-chlorophenyl)-[1-[[(2S)-1-(methylamino)-3-[(5R)-3-tricyclo[3.3.1.03,7]nonanyl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CNC[C@H](CC12CC3CC1C[C@@H](C3)C2)NC(=O)N1CCCC([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1.

What is the InChIKey of methyl N-[2-[(R)-(3-chlorophenyl)-[1-[[(2S)-1-(methylamino)-3-[(5R)-3-tricyclo[3.3.1.03,7]nonanyl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The InChIKey is RIAJTRCODMFJDJ-JUHINBLGSA-N. The full InChI is InChI=1S/C30H45ClN4O4/c1-32-18-26(17-30-15-20-11-21(16-30)13-24(30)12-20)34-28(36)35-9-4-6-23(19-35)27(22-5-3-7-25(31)14-22)39-10-8-33-29(37)38-2/h3,5,7,14,20-21,23-24,26-27,32H,4,6,8-13,15-19H2,1-2H3,(H,33,37)(H,34,36)/t20-,21?,23?,24?,26+,27+,30?/m1/s1.

What are the key properties of methyl N-[2-[(R)-(3-chlorophenyl)-[1-[[(2S)-1-(methylamino)-3-[(5R)-3-tricyclo[3.3.1.03,7]nonanyl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

methyl N-[2-[(R)-(3-chlorophenyl)-[1-[[(2S)-1-(methylamino)-3-[(5R)-3-tricyclo[3.3.1.03,7]nonanyl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 561.17 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(R)-(3-chlorophenyl)-[1-[[(2S)-1-(methylamino)-3-[(5R)-3-tricyclo[3.3.1.03,7]nonanyl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 16717942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).