4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane]

C37H37N3O — CID 163668478

IUPAC4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane]
SMILESC=CC([C@H](C)C(C)C)N1C(=C)c2c(ccc3c2oc2nc(C)ccc23)C12C(C)C2c1ccccc1-c1ccccn1
InChIInChI=1S/C37H37N3O/c1-8-32(23(5)21(2)3)40-25(7)33-30(19-18-28-29-17-16-22(4)39-36(29)41-35(28)33)37(40)24(6)34(37)27-14-10-9-13-26(27)31-15-11-12-20-38-31/h8-21,23-24,32,34H,1,7H2,2-6H3/t23-,24?,32?,34?,37?/m1/s1
InChIKeyJAMPOZZDTZFGGB-DBYGOQQESA-N
MW539.72 g/mol
LogP9.11
Rot. Bonds6

About 4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane]

4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane] (PubChem CID 163668478) has the molecular formula C37H37N3O and a molecular weight of 539.72 g/mol. Its IUPAC name is 4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane].

Molecular Properties

Compound Name4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane]
PubChem CID163668478
Molecular FormulaC37H37N3O
Molecular Weight539.72 g/mol
Exact Mass539.29
IUPAC Name4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane]
SMILESC=CC([C@H](C)C(C)C)N1C(=C)c2c(ccc3c2oc2nc(C)ccc23)C12C(C)C2c1ccccc1-c1ccccn1
InChIInChI=1S/C37H37N3O/c1-8-32(23(5)21(2)3)40-25(7)33-30(19-18-28-29-17-16-22(4)39-36(29)41-35(28)33)37(40)24(6)34(37)27-14-10-9-13-26(27)31-15-11-12-20-38-31/h8-21,23-24,32,34H,1,7H2,2-6H3/t23-,24?,32?,34?,37?/m1/s1
InChIKeyJAMPOZZDTZFGGB-DBYGOQQESA-N
XLogP9.11
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane]?
The IUPAC name of 4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane] (CID 163668478) is 4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane].
What is the SMILES notation for 4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane]?
The canonical SMILES for 4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane] is C=CC([C@H](C)C(C)C)N1C(=C)c2c(ccc3c2oc2nc(C)ccc23)C12C(C)C2c1ccccc1-c1ccccn1.
What is the InChIKey of 4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane]?
The InChIKey is JAMPOZZDTZFGGB-DBYGOQQESA-N. The full InChI is InChI=1S/C37H37N3O/c1-8-32(23(5)21(2)3)40-25(7)33-30(19-18-28-29-17-16-22(4)39-36(29)41-35(28)33)37(40)24(6)34(37)27-14-10-9-13-26(27)31-15-11-12-20-38-31/h8-21,23-24,32,34H,1,7H2,2-6H3/t23-,24?,32?,34?,37?/m1/s1.
What are the key properties of 4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane]?
4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane] has a molecular weight of 539.72 g/mol, XLogP of 9.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4,5-dimethylhex-1-en-3-yl]-2',13-dimethyl-3-methylidene-3'-(2-pyridin-2-ylphenyl)spiro[16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-5,1'-cyclopropane] is sourced from PubChem (CID 163668478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).