4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine

C27H34N4O3S — CID 3383797

IUPAC4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESCOc1cc2c(cc1OC)CN(c1nc(CN3CCOCC3)nc3sc4c(c13)CCC(C)C4)CC2
InChIInChI=1S/C27H34N4O3S/c1-17-4-5-20-23(12-17)35-27-25(20)26(28-24(29-27)16-30-8-10-34-11-9-30)31-7-6-18-13-21(32-2)22(33-3)14-19(18)15-31/h13-14,17H,4-12,15-16H2,1-3H3
InChIKeyBKWQTARJNMLXOC-UHFFFAOYSA-N
MW494.66 g/mol
LogP4.23
Rot. Bonds5

About 4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine

4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine (PubChem CID 3383797) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
PubChem CID3383797
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESCOc1cc2c(cc1OC)CN(c1nc(CN3CCOCC3)nc3sc4c(c13)CCC(C)C4)CC2
InChIInChI=1S/C27H34N4O3S/c1-17-4-5-20-23(12-17)35-27-25(20)26(28-24(29-27)16-30-8-10-34-11-9-30)31-7-6-18-13-21(32-2)22(33-3)14-19(18)15-31/h13-14,17H,4-12,15-16H2,1-3H3
InChIKeyBKWQTARJNMLXOC-UHFFFAOYSA-N
XLogP4.23
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine (CID 3383797) is 4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine is COc1cc2c(cc1OC)CN(c1nc(CN3CCOCC3)nc3sc4c(c13)CCC(C)C4)CC2.
What is the InChIKey of 4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The InChIKey is BKWQTARJNMLXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-17-4-5-20-23(12-17)35-27-25(20)26(28-24(29-27)16-30-8-10-34-11-9-30)31-7-6-18-13-21(32-2)22(33-3)14-19(18)15-31/h13-14,17H,4-12,15-16H2,1-3H3.
What are the key properties of 4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine has a molecular weight of 494.66 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine is sourced from PubChem (CID 3383797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).