3-[4-[4-(isocyanomethyl)piperazin-1-yl]piperidin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide

C41H65N5O4 — CID 176806919

About 3-[4-[4-(isocyanomethyl)piperazin-1-yl]piperidin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide

3-[4-[4-(isocyanomethyl)piperazin-1-yl]piperidin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide (PubChem CID 176806919) has the molecular formula C41H65N5O4 and a molecular weight of 692.00 g/mol. Its IUPAC name is 3-[4-[4-(isocyanomethyl)piperazin-1-yl]piperidin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[4-(isocyanomethyl)piperazin-1-yl]piperidin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
• PubChem CID: 176806919
• Molecular Formula: C41H65N5O4
• Molecular Weight: 692.00 g/mol
• Exact Mass: 691.50
• IUPAC Name: 3-[4-[4-(isocyanomethyl)piperazin-1-yl]piperidin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
• SMILES: [C-]#[N+]CN1CCN(C2CCN(C(=O)CC(=O)NC3CC[C@]4(C)C5CC[C@]6(C)[C@@H]7[C@H](C[C@H]6[C@@H]5CC[C@@H]4C3)O[C@]3(CC[C@H](C)CO3)[C@H]7C)CC2)CC1
• InChI: InChI=1S/C41H65N5O4/c1-27-8-15-41(49-25-27)28(2)38-35(50-41)23-34-32-7-6-29-22-30(9-13-39(29,3)33(32)10-14-40(34,38)4)43-36(47)24-37(48)46-16-11-31(12-17-46)45-20-18-44(19-21-45)26-42-5/h27-35,38H,6-26H2,1-4H3,(H,43,47)/t27-,28-,29+,30?,32+,33?,34-,35-,38-,39-,40-,41+/m0/s1
• InChIKey: KEPZMWKXHCAVMH-GABVLCKNSA-N
• XLogP: 5.79
• TPSA: 78.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.00
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(isocyanomethyl)piperazin-1-yl]piperidin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide?

The IUPAC name of 3-[4-[4-(isocyanomethyl)piperazin-1-yl]piperidin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide (CID 176806919) is 3-[4-[4-(isocyanomethyl)piperazin-1-yl]piperidin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide.

What is the SMILES notation for 3-[4-[4-(isocyanomethyl)piperazin-1-yl]piperidin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide?

The canonical SMILES for 3-[4-[4-(isocyanomethyl)piperazin-1-yl]piperidin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide is [C-]#[N+]CN1CCN(C2CCN(C(=O)CC(=O)NC3CC[C@]4(C)C5CC[C@]6(C)[C@@H]7[C@H](C[C@H]6[C@@H]5CC[C@@H]4C3)O[C@]3(CC[C@H](C)CO3)[C@H]7C)CC2)CC1.

What is the InChIKey of 3-[4-[4-(isocyanomethyl)piperazin-1-yl]piperidin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide?

The InChIKey is KEPZMWKXHCAVMH-GABVLCKNSA-N. The full InChI is InChI=1S/C41H65N5O4/c1-27-8-15-41(49-25-27)28(2)38-35(50-41)23-34-32-7-6-29-22-30(9-13-39(29,3)33(32)10-14-40(34,38)4)43-36(47)24-37(48)46-16-11-31(12-17-46)45-20-18-44(19-21-45)26-42-5/h27-35,38H,6-26H2,1-4H3,(H,43,47)/t27-,28-,29+,30?,32+,33?,34-,35-,38-,39-,40-,41+/m0/s1.

What are the key properties of 3-[4-[4-(isocyanomethyl)piperazin-1-yl]piperidin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide?

3-[4-[4-(isocyanomethyl)piperazin-1-yl]piperidin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide has a molecular weight of 692.00 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(isocyanomethyl)piperazin-1-yl]piperidin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide is sourced from PubChem (CID 176806919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).