3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one

C26H33N5O2S — CID 134163831

IUPAC3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one
SMILESO=c1c2cc(CN3CCSCC3)ccc2c2cnc(NCC3CC3)nc2n1C1CCC(O)CC1
InChIInChI=1S/C26H33N5O2S/c32-20-6-4-19(5-7-20)31-24-23(15-28-26(29-24)27-14-17-1-2-17)21-8-3-18(13-22(21)25(31)33)16-30-9-11-34-12-10-30/h3,8,13,15,17,19-20,32H,1-2,4-7,9-12,14,16H2,(H,27,28,29)
InChIKeyYVLFDNYBLRRNAP-UHFFFAOYSA-N
MW479.65 g/mol
LogP3.79
Rot. Bonds6

About 3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one

3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 134163831) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is 3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

Compound Name3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one
PubChem CID134163831
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC Name3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one
SMILESO=c1c2cc(CN3CCSCC3)ccc2c2cnc(NCC3CC3)nc2n1C1CCC(O)CC1
InChIInChI=1S/C26H33N5O2S/c32-20-6-4-19(5-7-20)31-24-23(15-28-26(29-24)27-14-17-1-2-17)21-8-3-18(13-22(21)25(31)33)16-30-9-11-34-12-10-30/h3,8,13,15,17,19-20,32H,1-2,4-7,9-12,14,16H2,(H,27,28,29)
InChIKeyYVLFDNYBLRRNAP-UHFFFAOYSA-N
XLogP3.79
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one?
The IUPAC name of 3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one (CID 134163831) is 3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one.
What is the SMILES notation for 3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one?
The canonical SMILES for 3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one is O=c1c2cc(CN3CCSCC3)ccc2c2cnc(NCC3CC3)nc2n1C1CCC(O)CC1.
What is the InChIKey of 3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one?
The InChIKey is YVLFDNYBLRRNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S/c32-20-6-4-19(5-7-20)31-24-23(15-28-26(29-24)27-14-17-1-2-17)21-8-3-18(13-22(21)25(31)33)16-30-9-11-34-12-10-30/h3,8,13,15,17,19-20,32H,1-2,4-7,9-12,14,16H2,(H,27,28,29).
What are the key properties of 3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one?
3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 479.65 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 134163831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).