10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide

C19H28N6O3 — CID 122191623

IUPAC10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
SMILESCCN(C(=O)c1cc2c3c(ncn3C)c(NC)nc2n1C[C@H](O)CO)C(C)C
InChIInChI=1S/C19H28N6O3/c1-6-24(11(2)3)19(28)14-7-13-16-15(21-10-23(16)5)17(20-4)22-18(13)25(14)8-12(27)9-26/h7,10-12,26-27H,6,8-9H2,1-5H3,(H,20,22)/t12-/m0/s1
InChIKeyZGAVFQNBUNSEFY-LBPRGKRZSA-N
MW388.47 g/mol
LogP1.19
Rot. Bonds7

About 10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide

10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide (PubChem CID 122191623) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide.

Molecular Properties

Compound Name10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
PubChem CID122191623
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
SMILESCCN(C(=O)c1cc2c3c(ncn3C)c(NC)nc2n1C[C@H](O)CO)C(C)C
InChIInChI=1S/C19H28N6O3/c1-6-24(11(2)3)19(28)14-7-13-16-15(21-10-23(16)5)17(20-4)22-18(13)25(14)8-12(27)9-26/h7,10-12,26-27H,6,8-9H2,1-5H3,(H,20,22)/t12-/m0/s1
InChIKeyZGAVFQNBUNSEFY-LBPRGKRZSA-N
XLogP1.19
TPSA108.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide?
The IUPAC name of 10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide (CID 122191623) is 10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide.
What is the SMILES notation for 10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide?
The canonical SMILES for 10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide is CCN(C(=O)c1cc2c3c(ncn3C)c(NC)nc2n1C[C@H](O)CO)C(C)C.
What is the InChIKey of 10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide?
The InChIKey is ZGAVFQNBUNSEFY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H28N6O3/c1-6-24(11(2)3)19(28)14-7-13-16-15(21-10-23(16)5)17(20-4)22-18(13)25(14)8-12(27)9-26/h7,10-12,26-27H,6,8-9H2,1-5H3,(H,20,22)/t12-/m0/s1.
What are the key properties of 10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide?
10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2S)-2,3-dihydroxypropyl]-N-ethyl-3-methyl-7-(methylamino)-N-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide is sourced from PubChem (CID 122191623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).