4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

C23H29N5O2S — CID 1420731

IUPAC4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCC1(C)Cc2c(c(N3CCCC3)nc3sc4c(NC[C@@H]5CCCO5)ncnc4c23)CO1
InChIInChI=1S/C23H29N5O2S/c1-23(2)10-15-16(12-30-23)21(28-7-3-4-8-28)27-22-17(15)18-19(31-22)20(26-13-25-18)24-11-14-6-5-9-29-14/h13-14H,3-12H2,1-2H3,(H,24,25,26)/t14-/m0/s1
InChIKeyNZYBOSRDAMGJIW-AWEZNQCLSA-N
MW439.59 g/mol
LogP4.28
Rot. Bonds4

About 4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (PubChem CID 1420731) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
PubChem CID1420731
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCC1(C)Cc2c(c(N3CCCC3)nc3sc4c(NC[C@@H]5CCCO5)ncnc4c23)CO1
InChIInChI=1S/C23H29N5O2S/c1-23(2)10-15-16(12-30-23)21(28-7-3-4-8-28)27-22-17(15)18-19(31-22)20(26-13-25-18)24-11-14-6-5-9-29-14/h13-14H,3-12H2,1-2H3,(H,24,25,26)/t14-/m0/s1
InChIKeyNZYBOSRDAMGJIW-AWEZNQCLSA-N
XLogP4.28
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine with MolForge

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Related Compounds

N-(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)-N',N'-dimethylpropane-1,3-diamine
CID 4528695
4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-N-(oxolan-2-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 4556247
N'-(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)ethane-1,2-diamine
CID 3301343
4,4-dimethyl-8-piperidin-1-yl-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 11547116
(2R)-1-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-2-ol
CID 28910256
4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 1002006
4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 4254532
N-[2-(2-ethoxyphenyl)ethyl]-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 152752548
N,N-dibutyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 3463240
N-[[(2R)-oxolan-2-yl]methyl]-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 1393221
13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 3320440
7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 3747855

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The IUPAC name of 4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (CID 1420731) is 4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.
What is the SMILES notation for 4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The canonical SMILES for 4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(NC[C@@H]5CCCO5)ncnc4c23)CO1.
What is the InChIKey of 4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The InChIKey is NZYBOSRDAMGJIW-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-23(2)10-15-16(12-30-23)21(28-7-3-4-8-28)27-22-17(15)18-19(31-22)20(26-13-25-18)24-11-14-6-5-9-29-14/h13-14H,3-12H2,1-2H3,(H,24,25,26)/t14-/m0/s1.
What are the key properties of 4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine has a molecular weight of 439.59 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is sourced from PubChem (CID 1420731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).