(7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one

C24H27N5O2S — CID 1276166

IUPAC(7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
SMILESC[C@@H]1CCc2c(sc3nc4c5ccccc5c(NCCN5CCOCC5)nn4c(=O)c23)C1
InChIInChI=1S/C24H27N5O2S/c1-15-6-7-18-19(14-15)32-23-20(18)24(30)29-22(26-23)17-5-3-2-4-16(17)21(27-29)25-8-9-28-10-12-31-13-11-28/h2-5,15H,6-14H2,1H3,(H,25,27)/t15-/m1/s1
InChIKeyCHPARBDWAZNSEQ-OAHLLOKOSA-N
MW449.58 g/mol
LogP3.33
Rot. Bonds4

About (7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one

(7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one (PubChem CID 1276166) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is (7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one.

Molecular Properties

Compound Name(7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
PubChem CID1276166
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name(7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
SMILESC[C@@H]1CCc2c(sc3nc4c5ccccc5c(NCCN5CCOCC5)nn4c(=O)c23)C1
InChIInChI=1S/C24H27N5O2S/c1-15-6-7-18-19(14-15)32-23-20(18)24(30)29-22(26-23)17-5-3-2-4-16(17)21(27-29)25-8-9-28-10-12-31-13-11-28/h2-5,15H,6-14H2,1H3,(H,25,27)/t15-/m1/s1
InChIKeyCHPARBDWAZNSEQ-OAHLLOKOSA-N
XLogP3.33
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
CID 3692010
13,14-dimethyl-8-(2-morpholin-4-ylethylamino)-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
CID 1276155
7,20-dimethyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
CID 3708817
7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
CID 2928043
(7R)-7-methyl-N-(2-morpholin-4-ylethyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9282510
5-(3-morpholin-4-ylpropylamino)quinazolino[2,3-a]phthalazin-8-one
CID 2325577
19-methyl-16-thia-1,2,4,5,14-pentazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one
CID 2928241
N-(2-bromophenyl)-2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 2555624
(7S)-7-methyl-2-(morpholin-4-ylmethyl)-N-phenylmethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9108949
(14S)-7,14-dimethyl-N-(3-morpholin-4-ylpropyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 2032242
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2122124

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one?
The IUPAC name of (7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one (CID 1276166) is (7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one.
What is the SMILES notation for (7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one?
The canonical SMILES for (7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one is C[C@@H]1CCc2c(sc3nc4c5ccccc5c(NCCN5CCOCC5)nn4c(=O)c23)C1.
What is the InChIKey of (7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one?
The InChIKey is CHPARBDWAZNSEQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-15-6-7-18-19(14-15)32-23-20(18)24(30)29-22(26-23)17-5-3-2-4-16(17)21(27-29)25-8-9-28-10-12-31-13-11-28/h2-5,15H,6-14H2,1H3,(H,25,27)/t15-/m1/s1.
What are the key properties of (7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one?
(7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one has a molecular weight of 449.58 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-20-(2-morpholin-4-ylethylamino)-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one is sourced from PubChem (CID 1276166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).