[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C33H45N5O5 — CID 71023501

About [(1S,4R,6S,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71023501) has the molecular formula C33H45N5O5 and a molecular weight of 591.75 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 71023501
• Molecular Formula: C33H45N5O5
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.34
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: O=C(NC1CCCC1)N[C@H]1CCCCC/C=C\[C@@H]2C[C@H]2NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O
• InChI: InChI=1S/C33H45N5O5/c39-30-29-19-26(43-33(42)37-17-16-22-10-6-7-12-24(22)20-37)21-38(29)31(40)27(36-32(41)34-25-13-8-9-14-25)15-5-3-1-2-4-11-23-18-28(23)35-30/h4,6-7,10-12,23,25-29H,1-3,5,8-9,13-21H2,(H,35,39)(H2,34,36,41)/b11-4-/t23-,26-,27+,28-,29+/m1/s1
• InChIKey: LMSVOXIFUXMMGE-DOEYJYCESA-N
• XLogP: 3.79
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71023501) is [(1S,4R,6S,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(NC1CCCC1)N[C@H]1CCCCC/C=C\[C@@H]2C[C@H]2NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is LMSVOXIFUXMMGE-DOEYJYCESA-N. The full InChI is InChI=1S/C33H45N5O5/c39-30-29-19-26(43-33(42)37-17-16-22-10-6-7-12-24(22)20-37)21-38(29)31(40)27(36-32(41)34-25-13-8-9-14-25)15-5-3-1-2-4-11-23-18-28(23)35-30/h4,6-7,10-12,23,25-29H,1-3,5,8-9,13-21H2,(H,35,39)(H2,34,36,41)/b11-4-/t23-,26-,27+,28-,29+/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 591.75 g/mol, XLogP of 3.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71023501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).