4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine

C31H38N8O2 — CID 138616073

IUPAC4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine
SMILESCc1nc2c(o1)-c1cc3cnc(Nc4ccc(N5CCC(N6CCOCC6)CC5)cn4)nc3n1C1(CCCCC1)C2
InChIInChI=1S/C31H38N8O2/c1-21-34-25-18-31(9-3-2-4-10-31)39-26(28(25)41-21)17-22-19-33-30(36-29(22)39)35-27-6-5-24(20-32-27)37-11-7-23(8-12-37)38-13-15-40-16-14-38/h5-6,17,19-20,23H,2-4,7-16,18H2,1H3,(H,32,33,35,36)
InChIKeyLMXQDJDQQIGOBD-UHFFFAOYSA-N
MW554.70 g/mol
LogP5.05
Rot. Bonds4

About 4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine

4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine (PubChem CID 138616073) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine.

Molecular Properties

Compound Name4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine
PubChem CID138616073
Molecular FormulaC31H38N8O2
Molecular Weight554.70 g/mol
Exact Mass554.31
IUPAC Name4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine
SMILESCc1nc2c(o1)-c1cc3cnc(Nc4ccc(N5CCC(N6CCOCC6)CC5)cn4)nc3n1C1(CCCCC1)C2
InChIInChI=1S/C31H38N8O2/c1-21-34-25-18-31(9-3-2-4-10-31)39-26(28(25)41-21)17-22-19-33-30(36-29(22)39)35-27-6-5-24(20-32-27)37-11-7-23(8-12-37)38-13-15-40-16-14-38/h5-6,17,19-20,23H,2-4,7-16,18H2,1H3,(H,32,33,35,36)
InChIKeyLMXQDJDQQIGOBD-UHFFFAOYSA-N
XLogP5.05
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine?
The IUPAC name of 4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine (CID 138616073) is 4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine.
What is the SMILES notation for 4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine?
The canonical SMILES for 4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine is Cc1nc2c(o1)-c1cc3cnc(Nc4ccc(N5CCC(N6CCOCC6)CC5)cn4)nc3n1C1(CCCCC1)C2.
What is the InChIKey of 4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine?
The InChIKey is LMXQDJDQQIGOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-21-34-25-18-31(9-3-2-4-10-31)39-26(28(25)41-21)17-22-19-33-30(36-29(22)39)35-27-6-5-24(20-32-27)37-11-7-23(8-12-37)38-13-15-40-16-14-38/h5-6,17,19-20,23H,2-4,7-16,18H2,1H3,(H,32,33,35,36).
What are the key properties of 4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine?
4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine has a molecular weight of 554.70 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]spiro[3-oxa-5,9,11,13-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene-8,1'-cyclohexane]-12-amine is sourced from PubChem (CID 138616073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).