(14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one

C19H21N9O2 — CID 155114708

IUPAC(14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one
SMILESCNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(c3nn(C)nc3c1)N2
InChIInChI=1S/C19H21N9O2/c1-10-8-30-9-11-4-13(17-14(5-11)25-27(3)26-17)23-15-6-16(20-2)28-18(24-15)12(7-21-28)19(29)22-10/h4-7,10,20H,8-9H2,1-3H3,(H,22,29)(H,23,24)/t10-/m1/s1
InChIKeyTVKCJMKTMZQNGT-SNVBAGLBSA-N
MW407.44 g/mol
LogP1.44
Rot. Bonds1

About (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one

(14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one (PubChem CID 155114708) has the molecular formula C19H21N9O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one.

Molecular Properties

Compound Name(14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one
PubChem CID155114708
Molecular FormulaC19H21N9O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name(14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one
SMILESCNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(c3nn(C)nc3c1)N2
InChIInChI=1S/C19H21N9O2/c1-10-8-30-9-11-4-13(17-14(5-11)25-27(3)26-17)23-15-6-16(20-2)28-18(24-15)12(7-21-28)19(29)22-10/h4-7,10,20H,8-9H2,1-3H3,(H,22,29)(H,23,24)/t10-/m1/s1
InChIKeyTVKCJMKTMZQNGT-SNVBAGLBSA-N
XLogP1.44
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one?
The IUPAC name of (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one (CID 155114708) is (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one.
What is the SMILES notation for (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one?
The canonical SMILES for (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one is CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(c3nn(C)nc3c1)N2.
What is the InChIKey of (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one?
The InChIKey is TVKCJMKTMZQNGT-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H21N9O2/c1-10-8-30-9-11-4-13(17-14(5-11)25-27(3)26-17)23-15-6-16(20-2)28-18(24-15)12(7-21-28)19(29)22-10/h4-7,10,20H,8-9H2,1-3H3,(H,22,29)(H,23,24)/t10-/m1/s1.
What are the key properties of (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one?
(14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one has a molecular weight of 407.44 g/mol, XLogP of 1.44, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17(24),18,21-octaen-16-one is sourced from PubChem (CID 155114708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).