(12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one

C22H28N6O4 — CID 71053657

IUPAC(12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one
SMILESCOc1ccc2cc1OCC(=O)N[C@@H](CO)CN(C)CCCc1c[nH]c3ncnc(c13)N2
InChIInChI=1S/C22H28N6O4/c1-28-7-3-4-14-9-23-21-20(14)22(25-13-24-21)27-15-5-6-17(31-2)18(8-15)32-12-19(30)26-16(10-28)11-29/h5-6,8-9,13,16,29H,3-4,7,10-12H2,1-2H3,(H,26,30)(H2,23,24,25,27)/t16-/m1/s1
InChIKeyMBUCRPAQEBKLAF-MRXNPFEDSA-N
MW440.50 g/mol
LogP1.44
Rot. Bonds2

About (12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one

(12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one (PubChem CID 71053657) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one.

Molecular Properties

Compound Name(12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one
PubChem CID71053657
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name(12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one
SMILESCOc1ccc2cc1OCC(=O)N[C@@H](CO)CN(C)CCCc1c[nH]c3ncnc(c13)N2
InChIInChI=1S/C22H28N6O4/c1-28-7-3-4-14-9-23-21-20(14)22(25-13-24-21)27-15-5-6-17(31-2)18(8-15)32-12-19(30)26-16(10-28)11-29/h5-6,8-9,13,16,29H,3-4,7,10-12H2,1-2H3,(H,26,30)(H2,23,24,25,27)/t16-/m1/s1
InChIKeyMBUCRPAQEBKLAF-MRXNPFEDSA-N
XLogP1.44
TPSA124.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one with MolForge

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Related Compounds

11-cyclohexyl-6-methoxy-15-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
CID 59442391
6-(2-hydroxyethoxy)-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
CID 59442293
5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one
CID 59442238
13-methoxy-7-methyl-12-(propylamino)-10-oxa-3,7,16,18,20,22-hexazapentacyclo[15.6.1.13,5.111,15.021,24]hexacosa-1(23),11,13,15(25),17,19,21(24)-heptaen-8-one
CID 143753490
6-methoxy-9,14-dimethyl-2,9,14,20,22-pentazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(25),3(26),4,6,18,21,23-heptaen-13-one
CID 71030431
6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one
CID 70862245
24-chloro-12-methoxy-21-methyl-14-oxa-2,4,6,8,17,21-hexazatetracyclo[21.3.1.13,7.19,13]nonacosa-1(27),3(29),4,6,9(28),10,12,23,25-nonaen-18-one
CID 11670241
18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one
CID 59442456
24-chloro-12-methoxy-21-methyl-14-oxa-2,4,6,8,21-pentazatetracyclo[21.3.1.13,7.19,13]nonacosa-1(27),3(29),4,6,9(28),10,12,23,25-nonaen-18-one
CID 159145103
4-chloro-26-hydroxy-18-methoxy-20-oxa-1,8,10,12,14,23-hexazapentacyclo[23.3.1.13,7.19,13.115,19]dotriaconta-3,5,7(32),9(31),10,12,15(30),16,18-nonaen-24-one
CID 59375853
12-methoxy-19-(2-methylpropyl)-14,23-dioxa-2,4,6,8,17,20-hexazatetracyclo[22.2.2.13,7.19,13]triaconta-1(26),3(30),4,6,9(29),10,12,24,27-nonaene-18,21-dione
CID 59375855
N-cyclopentyl-2-[(11,15-dimethyl-10-oxo-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17(24),19,21-heptaen-6-yl)oxy]acetamide
CID 146048147

Frequently Asked Questions

What is the IUPAC name of (12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one?
The IUPAC name of (12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one (CID 71053657) is (12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one.
What is the SMILES notation for (12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one?
The canonical SMILES for (12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one is COc1ccc2cc1OCC(=O)N[C@@H](CO)CN(C)CCCc1c[nH]c3ncnc(c13)N2.
What is the InChIKey of (12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one?
The InChIKey is MBUCRPAQEBKLAF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-28-7-3-4-14-9-23-21-20(14)22(25-13-24-21)27-15-5-6-17(31-2)18(8-15)32-12-19(30)26-16(10-28)11-29/h5-6,8-9,13,16,29H,3-4,7,10-12H2,1-2H3,(H,26,30)(H2,23,24,25,27)/t16-/m1/s1.
What are the key properties of (12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one?
(12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one has a molecular weight of 440.50 g/mol, XLogP of 1.44, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one is sourced from PubChem (CID 71053657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).