2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one

C29H34N6O2 — CID 163217909

IUPAC2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one
SMILESCn1c(=O)n2c3c4c(c(-c5ccc(OCCCN6CCCCC6)nc5)ccc4ncc31)NCC21CCC1
InChIInChI=1S/C29H34N6O2/c1-33-23-18-30-22-9-8-21(26-25(22)27(23)35(28(33)36)29(19-32-26)11-5-12-29)20-7-10-24(31-17-20)37-16-6-15-34-13-3-2-4-14-34/h7-10,17-18,32H,2-6,11-16,19H2,1H3
InChIKeyUNOYSKXBTMCAAY-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.51
Rot. Bonds6

About 2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one

2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one (PubChem CID 163217909) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one.

Molecular Properties

Compound Name2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one
PubChem CID163217909
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one
SMILESCn1c(=O)n2c3c4c(c(-c5ccc(OCCCN6CCCCC6)nc5)ccc4ncc31)NCC21CCC1
InChIInChI=1S/C29H34N6O2/c1-33-23-18-30-22-9-8-21(26-25(22)27(23)35(28(33)36)29(19-32-26)11-5-12-29)20-7-10-24(31-17-20)37-16-6-15-34-13-3-2-4-14-34/h7-10,17-18,32H,2-6,11-16,19H2,1H3
InChIKeyUNOYSKXBTMCAAY-UHFFFAOYSA-N
XLogP4.51
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one?
The IUPAC name of 2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one (CID 163217909) is 2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one.
What is the SMILES notation for 2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one?
The canonical SMILES for 2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one is Cn1c(=O)n2c3c4c(c(-c5ccc(OCCCN6CCCCC6)nc5)ccc4ncc31)NCC21CCC1.
What is the InChIKey of 2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one?
The InChIKey is UNOYSKXBTMCAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-33-23-18-30-22-9-8-21(26-25(22)27(23)35(28(33)36)29(19-32-26)11-5-12-29)20-7-10-24(31-17-20)37-16-6-15-34-13-3-2-4-14-34/h7-10,17-18,32H,2-6,11-16,19H2,1H3.
What are the key properties of 2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one?
2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one has a molecular weight of 498.63 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]spiro[2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(14),8,10,12,15-pentaene-5,1'-cyclobutane]-3-one is sourced from PubChem (CID 163217909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).