isoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine

C32H32N2O — CID 174509827

IUPACisoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine
SMILESc1ccc2c(c1)ccc1c3c(ccc12)C(CN1CCOCC1)CCC3.c1ccc2cnccc2c1
InChIInChI=1S/C23H25NO.C9H7N/c1-2-6-19-17(4-1)8-9-23-21-7-3-5-18(20(21)10-11-22(19)23)16-24-12-14-25-15-13-24;1-2-4-9-7-10-6-5-8(9)3-1/h1-2,4,6,8-11,18H,3,5,7,12-16H2;1-7H
InChIKeyLDYGXTYSMDIDLC-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.98
Rot. Bonds2

About isoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine

isoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine (PubChem CID 174509827) has the molecular formula C32H32N2O and a molecular weight of 460.62 g/mol. Its IUPAC name is isoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine.

Molecular Properties

Compound Nameisoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine
PubChem CID174509827
Molecular FormulaC32H32N2O
Molecular Weight460.62 g/mol
Exact Mass460.25
IUPAC Nameisoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine
SMILESc1ccc2c(c1)ccc1c3c(ccc12)C(CN1CCOCC1)CCC3.c1ccc2cnccc2c1
InChIInChI=1S/C23H25NO.C9H7N/c1-2-6-19-17(4-1)8-9-23-21-7-3-5-18(20(21)10-11-22(19)23)16-24-12-14-25-15-13-24;1-2-4-9-7-10-6-5-8(9)3-1/h1-2,4,6,8-11,18H,3,5,7,12-16H2;1-7H
InChIKeyLDYGXTYSMDIDLC-UHFFFAOYSA-N
XLogP6.98
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2,4,5-Tris(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tetrabromide
CID 44159419
4-[2-[(3E)-3-(isoquinolin-5-ylmethylidene)inden-1-yl]ethyl]morpholine
CID 72948234
4-[2-[(3E)-3-(quinolin-4-ylmethylidene)inden-1-yl]ethyl]morpholine
CID 72950875
4-[[4-(5,7-Dimethyl-4-phenyl-6-quinolyl)phenyl]methyl]morpholine
CID 126594047
4-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-isoquinolin-7-yl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]morpholine
CID 145957887
(E)-1-morpholin-4-yl-3-(3-naphthalen-2-yl-4-pyridinyl)prop-2-en-1-one
CID 162352576
2-Azachrysene
CID 9172
(anthracen-9-yl)-N,N-bis((pyridin-2-yl)methyl)methanamine
CID 10079224
Isoquinolinium, 2,2a(2),2a(2)a(2)-(1,3,5-benzenetriyltri-5,1-pentanediyl)tris-, bromide (1:3)
CID 23729447
1-[[7-(Pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide
CID 46866088
2-[[3-(Isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide
CID 51039363
2-[[7-(Isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide
CID 51039365

Frequently Asked Questions

What is the IUPAC name of isoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine?
The IUPAC name of isoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine (CID 174509827) is isoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine.
What is the SMILES notation for isoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine?
The canonical SMILES for isoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine is c1ccc2c(c1)ccc1c3c(ccc12)C(CN1CCOCC1)CCC3.c1ccc2cnccc2c1.
What is the InChIKey of isoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine?
The InChIKey is LDYGXTYSMDIDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO.C9H7N/c1-2-6-19-17(4-1)8-9-23-21-7-3-5-18(20(21)10-11-22(19)23)16-24-12-14-25-15-13-24;1-2-4-9-7-10-6-5-8(9)3-1/h1-2,4,6,8-11,18H,3,5,7,12-16H2;1-7H.
What are the key properties of isoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine?
isoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine has a molecular weight of 460.62 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine is sourced from PubChem (CID 174509827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).