(5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine

C28H33N7O2S — CID 146472681

IUPAC(5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
SMILESCOC[C@H]1C[C@H]2COc3c(Sc4cnc(N5CCC6(CC5)Cc5ncccc5[C@H]6N)cn4)ccnc3N2C1
InChIInChI=1S/C28H33N7O2S/c1-36-16-18-11-19-17-37-25-22(4-8-31-27(25)35(19)15-18)38-24-14-32-23(13-33-24)34-9-5-28(6-10-34)12-21-20(26(28)29)3-2-7-30-21/h2-4,7-8,13-14,18-19,26H,5-6,9-12,15-17,29H2,1H3/t18-,19-,26+/m0/s1
InChIKeyHRJHTUCFWBVALR-LZJCXSABSA-N
MW531.69 g/mol
LogP3.49
Rot. Bonds5

About (5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine

(5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine (PubChem CID 146472681) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 g/mol. Its IUPAC name is (5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine.

Molecular Properties

Compound Name(5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
PubChem CID146472681
Molecular FormulaC28H33N7O2S
Molecular Weight531.69 g/mol
Exact Mass531.24
IUPAC Name(5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
SMILESCOC[C@H]1C[C@H]2COc3c(Sc4cnc(N5CCC6(CC5)Cc5ncccc5[C@H]6N)cn4)ccnc3N2C1
InChIInChI=1S/C28H33N7O2S/c1-36-16-18-11-19-17-37-25-22(4-8-31-27(25)35(19)15-18)38-24-14-32-23(13-33-24)34-9-5-28(6-10-34)12-21-20(26(28)29)3-2-7-30-21/h2-4,7-8,13-14,18-19,26H,5-6,9-12,15-17,29H2,1H3/t18-,19-,26+/m0/s1
InChIKeyHRJHTUCFWBVALR-LZJCXSABSA-N
XLogP3.49
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?
The IUPAC name of (5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine (CID 146472681) is (5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine.
What is the SMILES notation for (5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?
The canonical SMILES for (5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine is COC[C@H]1C[C@H]2COc3c(Sc4cnc(N5CCC6(CC5)Cc5ncccc5[C@H]6N)cn4)ccnc3N2C1.
What is the InChIKey of (5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?
The InChIKey is HRJHTUCFWBVALR-LZJCXSABSA-N. The full InChI is InChI=1S/C28H33N7O2S/c1-36-16-18-11-19-17-37-25-22(4-8-31-27(25)35(19)15-18)38-24-14-32-23(13-33-24)34-9-5-28(6-10-34)12-21-20(26(28)29)3-2-7-30-21/h2-4,7-8,13-14,18-19,26H,5-6,9-12,15-17,29H2,1H3/t18-,19-,26+/m0/s1.
What are the key properties of (5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?
(5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine has a molecular weight of 531.69 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1'-[5-[[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine is sourced from PubChem (CID 146472681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).