ditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate

C28H38N5O5P — CID 149272240

IUPACditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate
SMILESCOC1=Cc2c(-c3cc4c(ncc5cnc(C)n54)n3COP(=O)(OC(C)(C)C)OC(C)(C)C)cn(C)c2CC1
InChIInChI=1S/C28H38N5O5P/c1-18-29-14-19-15-30-26-25(33(18)19)13-24(22-16-31(8)23-11-10-20(35-9)12-21(22)23)32(26)17-36-39(34,37-27(2,3)4)38-28(5,6)7/h12-16H,10-11,17H2,1-9H3
InChIKeyXRHNWJJVSGQOCN-UHFFFAOYSA-N
MW555.62 g/mol
LogP6.64
Rot. Bonds7

About ditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate

ditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate (PubChem CID 149272240) has the molecular formula C28H38N5O5P and a molecular weight of 555.62 g/mol. Its IUPAC name is ditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate.

Molecular Properties

Compound Nameditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate
PubChem CID149272240
Molecular FormulaC28H38N5O5P
Molecular Weight555.62 g/mol
Exact Mass555.26
IUPAC Nameditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate
SMILESCOC1=Cc2c(-c3cc4c(ncc5cnc(C)n54)n3COP(=O)(OC(C)(C)C)OC(C)(C)C)cn(C)c2CC1
InChIInChI=1S/C28H38N5O5P/c1-18-29-14-19-15-30-26-25(33(18)19)13-24(22-16-31(8)23-11-10-20(35-9)12-21(22)23)32(26)17-36-39(34,37-27(2,3)4)38-28(5,6)7/h12-16H,10-11,17H2,1-9H3
InChIKeyXRHNWJJVSGQOCN-UHFFFAOYSA-N
XLogP6.64
TPSA94.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate?
The IUPAC name of ditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate (CID 149272240) is ditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate.
What is the SMILES notation for ditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate?
The canonical SMILES for ditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate is COC1=Cc2c(-c3cc4c(ncc5cnc(C)n54)n3COP(=O)(OC(C)(C)C)OC(C)(C)C)cn(C)c2CC1.
What is the InChIKey of ditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate?
The InChIKey is XRHNWJJVSGQOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N5O5P/c1-18-29-14-19-15-30-26-25(33(18)19)13-24(22-16-31(8)23-11-10-20(35-9)12-21(22)23)32(26)17-36-39(34,37-27(2,3)4)38-28(5,6)7/h12-16H,10-11,17H2,1-9H3.
What are the key properties of ditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate?
ditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate has a molecular weight of 555.62 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [4-(5-methoxy-1-methyl-6,7-dihydroindol-3-yl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl phosphate is sourced from PubChem (CID 149272240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).