(12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one

C23H30N2O4 — CID 59316163

IUPAC(12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one
SMILESCC[C@@H](N)C[C@H]1OCCCc2cc(cc(OC)c2)COc2ccccc2NC1=O
InChIInChI=1S/C23H30N2O4/c1-3-18(24)14-22-23(26)25-20-8-4-5-9-21(20)29-15-17-11-16(7-6-10-28-22)12-19(13-17)27-2/h4-5,8-9,11-13,18,22H,3,6-7,10,14-15,24H2,1-2H3,(H,25,26)/t18-,22-/m1/s1
InChIKeyZHMRNLOVPNDNGM-XMSQKQJNSA-N
MW398.50 g/mol
LogP3.67
Rot. Bonds4

About (12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one

(12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one (PubChem CID 59316163) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is (12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one.

Molecular Properties

Compound Name(12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one
PubChem CID59316163
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one
SMILESCC[C@@H](N)C[C@H]1OCCCc2cc(cc(OC)c2)COc2ccccc2NC1=O
InChIInChI=1S/C23H30N2O4/c1-3-18(24)14-22-23(26)25-20-8-4-5-9-21(20)29-15-17-11-16(7-6-10-28-22)12-19(13-17)27-2/h4-5,8-9,11-13,18,22H,3,6-7,10,14-15,24H2,1-2H3,(H,25,26)/t18-,22-/m1/s1
InChIKeyZHMRNLOVPNDNGM-XMSQKQJNSA-N
XLogP3.67
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one?
The IUPAC name of (12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one (CID 59316163) is (12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one.
What is the SMILES notation for (12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one?
The canonical SMILES for (12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one is CC[C@@H](N)C[C@H]1OCCCc2cc(cc(OC)c2)COc2ccccc2NC1=O.
What is the InChIKey of (12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one?
The InChIKey is ZHMRNLOVPNDNGM-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-3-18(24)14-22-23(26)25-20-8-4-5-9-21(20)29-15-17-11-16(7-6-10-28-22)12-19(13-17)27-2/h4-5,8-9,11-13,18,22H,3,6-7,10,14-15,24H2,1-2H3,(H,25,26)/t18-,22-/m1/s1.
What are the key properties of (12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one?
(12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one has a molecular weight of 398.50 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-[(2R)-2-aminobutyl]-19-methoxy-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-11-one is sourced from PubChem (CID 59316163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).