(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one

C19H22N6O3 — CID 155114553

IUPAC(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one
SMILESCNc1cc2nn3c(cnc13)C(=O)N[C@H](C)COCc1ccc(OC)c(c1)N2
InChIInChI=1S/C19H22N6O3/c1-11-9-28-10-12-4-5-16(27-3)13(6-12)23-17-7-14(20-2)18-21-8-15(19(26)22-11)25(18)24-17/h4-8,11,20H,9-10H2,1-3H3,(H,22,26)(H,23,24)/t11-/m1/s1
InChIKeyZOLAUNOTNQPHOB-LLVKDONJSA-N
MW382.42 g/mol
LogP2.17
Rot. Bonds2

About (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one

(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one (PubChem CID 155114553) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one.

Molecular Properties

Compound Name(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one
PubChem CID155114553
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one
SMILESCNc1cc2nn3c(cnc13)C(=O)N[C@H](C)COCc1ccc(OC)c(c1)N2
InChIInChI=1S/C19H22N6O3/c1-11-9-28-10-12-4-5-16(27-3)13(6-12)23-17-7-14(20-2)18-21-8-15(19(26)22-11)25(18)24-17/h4-8,11,20H,9-10H2,1-3H3,(H,22,26)(H,23,24)/t11-/m1/s1
InChIKeyZOLAUNOTNQPHOB-LLVKDONJSA-N
XLogP2.17
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one?
The IUPAC name of (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one (CID 155114553) is (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one.
What is the SMILES notation for (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one?
The canonical SMILES for (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one is CNc1cc2nn3c(cnc13)C(=O)N[C@H](C)COCc1ccc(OC)c(c1)N2.
What is the InChIKey of (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one?
The InChIKey is ZOLAUNOTNQPHOB-LLVKDONJSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-11-9-28-10-12-4-5-16(27-3)13(6-12)23-17-7-14(20-2)18-21-8-15(19(26)22-11)25(18)24-17/h4-8,11,20H,9-10H2,1-3H3,(H,22,26)(H,23,24)/t11-/m1/s1.
What are the key properties of (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one?
(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one has a molecular weight of 382.42 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one is sourced from PubChem (CID 155114553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).