bis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone

C60H77BN6O6 — CID 157165493

IUPACbis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESC#CC#CB(C#CC#C)C#CC#CC.CCCN(C1CCN(C(=O)N2CCOCC2)CC1)C1CCc2ccc(O)cc2C1.CCCN(C1CCN(C(=O)N2CCOCC2)CC1)C1CCc2ccc(OC)cc2C1
InChIInChI=1S/C24H37N3O3.C23H35N3O3.C13H5B/c1-3-10-27(22-6-4-19-5-7-23(29-2)18-20(19)17-22)21-8-11-25(12-9-21)24(28)26-13-15-30-16-14-26;1-2-9-26(21-5-3-18-4-6-22(27)17-19(18)16-21)20-7-10-24(11-8-20)23(28)25-12-14-29-15-13-25;1-4-7-10-13-14(11-8-5-2)12-9-6-3/h5,7,18,21-22H,3-4,6,8-17H2,1-2H3;4,6,17,20-21,27H,2-3,5,7-16H2,1H3;2-3H,1H3
InChIKeyAMWAFFVLYIBSRE-UHFFFAOYSA-N
MW989.12 g/mol
LogP6.46
Rot. Bonds9

About bis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone

bis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 157165493) has the molecular formula C60H77BN6O6 and a molecular weight of 989.12 g/mol. Its IUPAC name is bis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Namebis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID157165493
Molecular FormulaC60H77BN6O6
Molecular Weight989.12 g/mol
Exact Mass988.60
IUPAC Namebis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESC#CC#CB(C#CC#C)C#CC#CC.CCCN(C1CCN(C(=O)N2CCOCC2)CC1)C1CCc2ccc(O)cc2C1.CCCN(C1CCN(C(=O)N2CCOCC2)CC1)C1CCc2ccc(OC)cc2C1
InChIInChI=1S/C24H37N3O3.C23H35N3O3.C13H5B/c1-3-10-27(22-6-4-19-5-7-23(29-2)18-20(19)17-22)21-8-11-25(12-9-21)24(28)26-13-15-30-16-14-26;1-2-9-26(21-5-3-18-4-6-22(27)17-19(18)16-21)20-7-10-24(11-8-20)23(28)25-12-14-29-15-13-25;1-4-7-10-13-14(11-8-5-2)12-9-6-3/h5,7,18,21-22H,3-4,6,8-17H2,1-2H3;4,6,17,20-21,27H,2-3,5,7-16H2,1H3;2-3H,1H3
InChIKeyAMWAFFVLYIBSRE-UHFFFAOYSA-N
XLogP6.46
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.12
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of bis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone (CID 157165493) is bis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for bis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for bis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone is C#CC#CB(C#CC#C)C#CC#CC.CCCN(C1CCN(C(=O)N2CCOCC2)CC1)C1CCc2ccc(O)cc2C1.CCCN(C1CCN(C(=O)N2CCOCC2)CC1)C1CCc2ccc(OC)cc2C1.
What is the InChIKey of bis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is AMWAFFVLYIBSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3.C23H35N3O3.C13H5B/c1-3-10-27(22-6-4-19-5-7-23(29-2)18-20(19)17-22)21-8-11-25(12-9-21)24(28)26-13-15-30-16-14-26;1-2-9-26(21-5-3-18-4-6-22(27)17-19(18)16-21)20-7-10-24(11-8-20)23(28)25-12-14-29-15-13-25;1-4-7-10-13-14(11-8-5-2)12-9-6-3/h5,7,18,21-22H,3-4,6,8-17H2,1-2H3;4,6,17,20-21,27H,2-3,5,7-16H2,1H3;2-3H,1H3.
What are the key properties of bis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone?
bis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 989.12 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(buta-1,3-diynyl)-penta-1,3-diynylborane;[4-[(7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone;[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 157165493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).