[(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-yl]cyanamide

C30H36ClFN6O2 — CID 169145761

IUPAC[(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-yl]cyanamide
SMILESC[C@@]1(NC#N)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)C1
InChIInChI=1S/C30H36ClFN6O2/c1-28(34-19-33)8-3-11-37(17-28)26-22-16-40-30(10-7-21-23(30)5-2-6-24(21)31)14-25(22)35-27(36-26)39-18-29-9-4-12-38(29)15-20(32)13-29/h2,5-6,20,34H,3-4,7-18H2,1H3/t20-,28-,29+,30?/m1/s1
InChIKeyCRFYRWIZWMLDPE-HQKWTMDZSA-N
MW567.11 g/mol
LogP4.43
Rot. Bonds5

About [(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-yl]cyanamide

[(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-yl]cyanamide (PubChem CID 169145761) has the molecular formula C30H36ClFN6O2 and a molecular weight of 567.11 g/mol. Its IUPAC name is [(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-yl]cyanamide.

Molecular Properties

Compound Name[(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-yl]cyanamide
PubChem CID169145761
Molecular FormulaC30H36ClFN6O2
Molecular Weight567.11 g/mol
Exact Mass566.26
IUPAC Name[(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-yl]cyanamide
SMILESC[C@@]1(NC#N)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)C1
InChIInChI=1S/C30H36ClFN6O2/c1-28(34-19-33)8-3-11-37(17-28)26-22-16-40-30(10-7-21-23(30)5-2-6-24(21)31)14-25(22)35-27(36-26)39-18-29-9-4-12-38(29)15-20(32)13-29/h2,5-6,20,34H,3-4,7-18H2,1H3/t20-,28-,29+,30?/m1/s1
InChIKeyCRFYRWIZWMLDPE-HQKWTMDZSA-N
XLogP4.43
TPSA86.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.11
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-yl]cyanamide?
The IUPAC name of [(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-yl]cyanamide (CID 169145761) is [(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-yl]cyanamide.
What is the SMILES notation for [(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-yl]cyanamide?
The canonical SMILES for [(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-yl]cyanamide is C[C@@]1(NC#N)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)C1.
What is the InChIKey of [(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-yl]cyanamide?
The InChIKey is CRFYRWIZWMLDPE-HQKWTMDZSA-N. The full InChI is InChI=1S/C30H36ClFN6O2/c1-28(34-19-33)8-3-11-37(17-28)26-22-16-40-30(10-7-21-23(30)5-2-6-24(21)31)14-25(22)35-27(36-26)39-18-29-9-4-12-38(29)15-20(32)13-29/h2,5-6,20,34H,3-4,7-18H2,1H3/t20-,28-,29+,30?/m1/s1.
What are the key properties of [(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-yl]cyanamide?
[(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-yl]cyanamide has a molecular weight of 567.11 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylpiperidin-3-yl]cyanamide is sourced from PubChem (CID 169145761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).