[(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate

C25H40ClN5O4 — CID 157351944

IUPAC[(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate
SMILESCOCCOC(=O)Oc1cc(Cl)c2nc1CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2
InChIInChI=1S/C25H40ClN5O4/c1-33-12-13-34-25(32)35-24-14-17(26)22-15-29-20-8-4-2-6-18(20)27-10-11-28-19-7-3-5-9-21(19)30-16-23(24)31-22/h14,18-21,27-30H,2-13,15-16H2,1H3/t18-,19-,20-,21-/m1/s1
InChIKeyZTWWSSMGTSBNNB-XRXFAXGQSA-N
MW510.08 g/mol
LogP2.89
Rot. Bonds4

About [(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate

[(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate (PubChem CID 157351944) has the molecular formula C25H40ClN5O4 and a molecular weight of 510.08 g/mol. Its IUPAC name is [(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate.

Molecular Properties

Compound Name[(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate
PubChem CID157351944
Molecular FormulaC25H40ClN5O4
Molecular Weight510.08 g/mol
Exact Mass509.28
IUPAC Name[(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate
SMILESCOCCOC(=O)Oc1cc(Cl)c2nc1CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2
InChIInChI=1S/C25H40ClN5O4/c1-33-12-13-34-25(32)35-24-14-17(26)22-15-29-20-8-4-2-6-18(20)27-10-11-28-19-7-3-5-9-21(19)30-16-23(24)31-22/h14,18-21,27-30H,2-13,15-16H2,1H3/t18-,19-,20-,21-/m1/s1
InChIKeyZTWWSSMGTSBNNB-XRXFAXGQSA-N
XLogP2.89
TPSA105.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.08
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate?
The IUPAC name of [(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate (CID 157351944) is [(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate.
What is the SMILES notation for [(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate?
The canonical SMILES for [(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate is COCCOC(=O)Oc1cc(Cl)c2nc1CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.
What is the InChIKey of [(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate?
The InChIKey is ZTWWSSMGTSBNNB-XRXFAXGQSA-N. The full InChI is InChI=1S/C25H40ClN5O4/c1-33-12-13-34-25(32)35-24-14-17(26)22-15-29-20-8-4-2-6-18(20)27-10-11-28-19-7-3-5-9-21(19)30-16-23(24)31-22/h14,18-21,27-30H,2-13,15-16H2,1H3/t18-,19-,20-,21-/m1/s1.
What are the key properties of [(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate?
[(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate has a molecular weight of 510.08 g/mol, XLogP of 2.89, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,9R,14R,19R)-25-chloro-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-23-yl] 2-methoxyethyl carbonate is sourced from PubChem (CID 157351944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).