(3S,4S)-8-[6-amino-5-[[(4S,6S)-4-(cyclopropylmethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C28H39N7O3S — CID 146510433

About (3S,4S)-8-[6-amino-5-[[(4S,6S)-4-(cyclopropylmethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[6-amino-5-[[(4S,6S)-4-(cyclopropylmethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 146510433) has the molecular formula C28H39N7O3S and a molecular weight of 553.73 g/mol. Its IUPAC name is (3S,4S)-8-[6-amino-5-[[(4S,6S)-4-(cyclopropylmethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: (3S,4S)-8-[6-amino-5-[[(4S,6S)-4-(cyclopropylmethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 146510433
• Molecular Formula: C28H39N7O3S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.28
• IUPAC Name: (3S,4S)-8-[6-amino-5-[[(4S,6S)-4-(cyclopropylmethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• SMILES: C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc5c4OC[C@@H]4C[C@H](COCC6CC6)CN54)c(N)n3)CC2)[C@@H]1N
• InChI: InChI=1S/C28H39N7O3S/c1-17-24(29)28(16-38-17)5-8-34(9-6-28)22-11-32-27(25(30)33-22)39-21-4-7-31-26-23(21)37-15-20-10-19(12-35(20)26)14-36-13-18-2-3-18/h4,7,11,17-20,24H,2-3,5-6,8-10,12-16,29H2,1H3,(H2,30,33)/t17-,19-,20-,24+/m0/s1
• InChIKey: GZERKSLUKZBIEB-TYZOXTDXSA-N
• XLogP: 2.95
• TPSA: 124.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[6-amino-5-[[(4S,6S)-4-(cyclopropylmethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The IUPAC name of (3S,4S)-8-[6-amino-5-[[(4S,6S)-4-(cyclopropylmethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 146510433) is (3S,4S)-8-[6-amino-5-[[(4S,6S)-4-(cyclopropylmethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

What is the SMILES notation for (3S,4S)-8-[6-amino-5-[[(4S,6S)-4-(cyclopropylmethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The canonical SMILES for (3S,4S)-8-[6-amino-5-[[(4S,6S)-4-(cyclopropylmethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc5c4OC[C@@H]4C[C@H](COCC6CC6)CN54)c(N)n3)CC2)[C@@H]1N.

What is the InChIKey of (3S,4S)-8-[6-amino-5-[[(4S,6S)-4-(cyclopropylmethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The InChIKey is GZERKSLUKZBIEB-TYZOXTDXSA-N. The full InChI is InChI=1S/C28H39N7O3S/c1-17-24(29)28(16-38-17)5-8-34(9-6-28)22-11-32-27(25(30)33-22)39-21-4-7-31-26-23(21)37-15-20-10-19(12-35(20)26)14-36-13-18-2-3-18/h4,7,11,17-20,24H,2-3,5-6,8-10,12-16,29H2,1H3,(H2,30,33)/t17-,19-,20-,24+/m0/s1.

What are the key properties of (3S,4S)-8-[6-amino-5-[[(4S,6S)-4-(cyclopropylmethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

(3S,4S)-8-[6-amino-5-[[(4S,6S)-4-(cyclopropylmethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 553.73 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-8-[6-amino-5-[[(4S,6S)-4-(cyclopropylmethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 146510433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).