tert-butyl 3-[(7R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C54H62F4N6O7 — CID 176835324

About tert-butyl 3-[(7R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(7R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176835324) has the molecular formula C54H62F4N6O7 and a molecular weight of 983.12 g/mol. Its IUPAC name is tert-butyl 3-[(7R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(7R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 176835324
• Molecular Formula: C54H62F4N6O7
• Molecular Weight: 983.12 g/mol
• Exact Mass: 982.46
• IUPAC Name: tert-butyl 3-[(7R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C=C1CN2CCC[C@@]2(COc2nc3c(c(N4CC5CCC(CO)(C4)N5C(=O)OC(C)(C)C)n2)CO[C@@H](c2c(F)c(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)cc(C#CC)c2C(F)(F)F)C3)C1
• InChI: InChI=1S/C54H62F4N6O7/c1-8-10-37-23-43(61(27-35-11-15-39(67-6)16-12-35)28-36-13-17-40(68-7)18-14-36)47(55)45(46(37)54(56,57)58)44-24-42-41(30-69-44)48(60-49(59-42)70-33-52-20-9-22-63(52)26-34(2)25-52)62-29-38-19-21-53(31-62,32-65)64(38)50(66)71-51(3,4)5/h11-18,23,38,44,65H,2,9,19-22,24-33H2,1,3-7H3/t38?,44-,52+,53?/m1/s1
• InChIKey: XLTCGNKVBDVMSK-UEYGTFIBSA-N
• XLogP: 9.17
• TPSA: 122.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.12
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(7R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[(7R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176835324) is tert-butyl 3-[(7R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[(7R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[(7R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C=C1CN2CCC[C@@]2(COc2nc3c(c(N4CC5CCC(CO)(C4)N5C(=O)OC(C)(C)C)n2)CO[C@@H](c2c(F)c(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)cc(C#CC)c2C(F)(F)F)C3)C1.

What is the InChIKey of tert-butyl 3-[(7R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is XLTCGNKVBDVMSK-UEYGTFIBSA-N. The full InChI is InChI=1S/C54H62F4N6O7/c1-8-10-37-23-43(61(27-35-11-15-39(67-6)16-12-35)28-36-13-17-40(68-7)18-14-36)47(55)45(46(37)54(56,57)58)44-24-42-41(30-69-44)48(60-49(59-42)70-33-52-20-9-22-63(52)26-34(2)25-52)62-29-38-19-21-53(31-62,32-65)64(38)50(66)71-51(3,4)5/h11-18,23,38,44,65H,2,9,19-22,24-33H2,1,3-7H3/t38?,44-,52+,53?/m1/s1.

What are the key properties of tert-butyl 3-[(7R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[(7R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 983.12 g/mol, XLogP of 9.17, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(7R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176835324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).