(2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene

C29H39N7 — CID 166814357

IUPAC(2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene
SMILESC=C1c2cc(C)ccc2CCCNCCN(C)c2cc(N3CCC3)nc3cc(nn23)[C@@H]2CCCCN12
InChIInChI=1S/C29H39N7/c1-21-10-11-23-8-6-12-30-13-17-33(3)29-20-27(34-14-7-15-34)31-28-19-25(32-36(28)29)26-9-4-5-16-35(26)22(2)24(23)18-21/h10-11,18-20,26,30H,2,4-9,12-17H2,1,3H3/t26-/m0/s1
InChIKeyAUTXJUSICGVKGF-SANMLTNESA-N
MW485.68 g/mol
LogP4.42
Rot. Bonds1

About (2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene

(2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene (PubChem CID 166814357) has the molecular formula C29H39N7 and a molecular weight of 485.68 g/mol. Its IUPAC name is (2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene.

Molecular Properties

Compound Name(2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene
PubChem CID166814357
Molecular FormulaC29H39N7
Molecular Weight485.68 g/mol
Exact Mass485.33
IUPAC Name(2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene
SMILESC=C1c2cc(C)ccc2CCCNCCN(C)c2cc(N3CCC3)nc3cc(nn23)[C@@H]2CCCCN12
InChIInChI=1S/C29H39N7/c1-21-10-11-23-8-6-12-30-13-17-33(3)29-20-27(34-14-7-15-34)31-28-19-25(32-36(28)29)26-9-4-5-16-35(26)22(2)24(23)18-21/h10-11,18-20,26,30H,2,4-9,12-17H2,1,3H3/t26-/m0/s1
InChIKeyAUTXJUSICGVKGF-SANMLTNESA-N
XLogP4.42
TPSA51.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene?
The IUPAC name of (2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene (CID 166814357) is (2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene.
What is the SMILES notation for (2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene?
The canonical SMILES for (2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene is C=C1c2cc(C)ccc2CCCNCCN(C)c2cc(N3CCC3)nc3cc(nn23)[C@@H]2CCCCN12.
What is the InChIKey of (2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene?
The InChIKey is AUTXJUSICGVKGF-SANMLTNESA-N. The full InChI is InChI=1S/C29H39N7/c1-21-10-11-23-8-6-12-30-13-17-33(3)29-20-27(34-14-7-15-34)31-28-19-25(32-36(28)29)26-9-4-5-16-35(26)22(2)24(23)18-21/h10-11,18-20,26,30H,2,4-9,12-17H2,1,3H3/t26-/m0/s1.
What are the key properties of (2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene?
(2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene has a molecular weight of 485.68 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene is sourced from PubChem (CID 166814357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).