(12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one

C20H23N7O4 — CID 177366239

IUPAC(12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one
SMILESCOc1cn2ncc3c2nc1OC[C@@H]1C[C@@H](OC)C(=O)N1CCNc1cc-3cc(N)n1
InChIInChI=1S/C20H23N7O4/c1-29-14-7-12-10-31-19-15(30-2)9-27-18(25-19)13(8-23-27)11-5-16(21)24-17(6-11)22-3-4-26(12)20(14)28/h5-6,8-9,12,14H,3-4,7,10H2,1-2H3,(H3,21,22,24)/t12-,14+/m0/s1
InChIKeyRSMRYVMYJAXDIV-GXTWGEPZSA-N
MW425.45 g/mol
LogP0.80
Rot. Bonds2

About (12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one

(12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one (PubChem CID 177366239) has the molecular formula C20H23N7O4 and a molecular weight of 425.45 g/mol. Its IUPAC name is (12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one.

Molecular Properties

Compound Name(12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one
PubChem CID177366239
Molecular FormulaC20H23N7O4
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Name(12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one
SMILESCOc1cn2ncc3c2nc1OC[C@@H]1C[C@@H](OC)C(=O)N1CCNc1cc-3cc(N)n1
InChIInChI=1S/C20H23N7O4/c1-29-14-7-12-10-31-19-15(30-2)9-27-18(25-19)13(8-23-27)11-5-16(21)24-17(6-11)22-3-4-26(12)20(14)28/h5-6,8-9,12,14H,3-4,7,10H2,1-2H3,(H3,21,22,24)/t12-,14+/m0/s1
InChIKeyRSMRYVMYJAXDIV-GXTWGEPZSA-N
XLogP0.80
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one?
The IUPAC name of (12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one (CID 177366239) is (12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one.
What is the SMILES notation for (12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one?
The canonical SMILES for (12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one is COc1cn2ncc3c2nc1OC[C@@H]1C[C@@H](OC)C(=O)N1CCNc1cc-3cc(N)n1.
What is the InChIKey of (12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one?
The InChIKey is RSMRYVMYJAXDIV-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H23N7O4/c1-29-14-7-12-10-31-19-15(30-2)9-27-18(25-19)13(8-23-27)11-5-16(21)24-17(6-11)22-3-4-26(12)20(14)28/h5-6,8-9,12,14H,3-4,7,10H2,1-2H3,(H3,21,22,24)/t12-,14+/m0/s1.
What are the key properties of (12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one?
(12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one has a molecular weight of 425.45 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one is sourced from PubChem (CID 177366239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).