4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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

C30H37N7OS — CID 11512251

IUPAC4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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
SMILESCC1(C)Cc2c(N3CCCC3)nc3sc4c(N(CCN5CCOCC5)Cc5cccnc5)ncnc4c3c2C1
InChIInChI=1S/C30H37N7OS/c1-30(2)16-22-23(17-30)27(36-8-3-4-9-36)34-29-24(22)25-26(39-29)28(33-20-32-25)37(19-21-6-5-7-31-18-21)11-10-35-12-14-38-15-13-35/h5-7,18,20H,3-4,8-17,19H2,1-2H3
InChIKeyPNOZLCVXJOJTMO-UHFFFAOYSA-N
MW543.74 g/mol
LogP4.70
Rot. Bonds7

About 4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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

4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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 (PubChem CID 11512251) has the molecular formula C30H37N7OS and a molecular weight of 543.74 g/mol. Its IUPAC name is 4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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.

Molecular Properties

Compound Name4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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
PubChem CID11512251
Molecular FormulaC30H37N7OS
Molecular Weight543.74 g/mol
Exact Mass543.28
IUPAC Name4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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
SMILESCC1(C)Cc2c(N3CCCC3)nc3sc4c(N(CCN5CCOCC5)Cc5cccnc5)ncnc4c3c2C1
InChIInChI=1S/C30H37N7OS/c1-30(2)16-22-23(17-30)27(36-8-3-4-9-36)34-29-24(22)25-26(39-29)28(33-20-32-25)37(19-21-6-5-7-31-18-21)11-10-35-12-14-38-15-13-35/h5-7,18,20H,3-4,8-17,19H2,1-2H3
InChIKeyPNOZLCVXJOJTMO-UHFFFAOYSA-N
XLogP4.70
TPSA70.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.74
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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?
The IUPAC name of 4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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 11512251) is 4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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.
What is the SMILES notation for 4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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?
The canonical SMILES for 4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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 is CC1(C)Cc2c(N3CCCC3)nc3sc4c(N(CCN5CCOCC5)Cc5cccnc5)ncnc4c3c2C1.
What is the InChIKey of 4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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?
The InChIKey is PNOZLCVXJOJTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7OS/c1-30(2)16-22-23(17-30)27(36-8-3-4-9-36)34-29-24(22)25-26(39-29)28(33-20-32-25)37(19-21-6-5-7-31-18-21)11-10-35-12-14-38-15-13-35/h5-7,18,20H,3-4,8-17,19H2,1-2H3.
What are the key properties of 4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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?
4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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 has a molecular weight of 543.74 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-7-pyrrolidin-1-yl-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 is sourced from PubChem (CID 11512251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).