(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C34H40N6O5 — CID 23870316

About (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23870316) has the molecular formula C34H40N6O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23870316
• Molecular Formula: C34H40N6O5
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.31
• IUPAC Name: (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cn1nnc2ccccc21)C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(C)OC12CC3C
• InChI: InChI=1S/C34H40N6O5/c1-5-17-37(22-40-26-16-11-10-15-25(26)35-36-40)32(44)29-34-21-23(3)33(4,45-34)27(28(34)31(43)39(29)19-12-20-41)30(42)38(18-6-2)24-13-8-7-9-14-24/h5-11,13-16,23,27-29,41H,1-2,12,17-22H2,3-4H3/t23?,27-,28+,29?,33+,34?/m1/s1
• InChIKey: HGZJVTDZQWVXQP-DUYOIUIDSA-N
• XLogP: 3.02
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23870316) is (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cn1nnc2ccccc21)C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(C)OC12CC3C.

What is the InChIKey of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is HGZJVTDZQWVXQP-DUYOIUIDSA-N. The full InChI is InChI=1S/C34H40N6O5/c1-5-17-37(22-40-26-16-11-10-15-25(26)35-36-40)32(44)29-34-21-23(3)33(4,45-34)27(28(34)31(43)39(29)19-12-20-41)30(42)38(18-6-2)24-13-8-7-9-14-24/h5-11,13-16,23,27-29,41H,1-2,12,17-22H2,3-4H3/t23?,27-,28+,29?,33+,34?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 612.73 g/mol, XLogP of 3.02, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23870316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).