(2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol

C22H25N5O2 — CID 134439613

IUPAC(2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(NC[C@H](O)CO)c2)[C@@H]2CC[C@H]3C2)n1
InChIInChI=1S/C22H25N5O2/c1-13-3-2-4-18(25-13)20-21(27-16-6-5-15(9-16)22(27)26-20)14-7-8-23-19(10-14)24-11-17(29)12-28/h2-4,7-8,10,15-17,28-29H,5-6,9,11-12H2,1H3,(H,23,24)/t15-,16+,17-/m0/s1
InChIKeyRYSOTQGQTLXDEE-BBWFWOEESA-N
MW391.48 g/mol
LogP2.90
Rot. Bonds6

About (2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol

(2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol (PubChem CID 134439613) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol
PubChem CID134439613
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(NC[C@H](O)CO)c2)[C@@H]2CC[C@H]3C2)n1
InChIInChI=1S/C22H25N5O2/c1-13-3-2-4-18(25-13)20-21(27-16-6-5-15(9-16)22(27)26-20)14-7-8-23-19(10-14)24-11-17(29)12-28/h2-4,7-8,10,15-17,28-29H,5-6,9,11-12H2,1H3,(H,23,24)/t15-,16+,17-/m0/s1
InChIKeyRYSOTQGQTLXDEE-BBWFWOEESA-N
XLogP2.90
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol (CID 134439613) is (2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol is Cc1cccc(-c2nc3n(c2-c2ccnc(NC[C@H](O)CO)c2)[C@@H]2CC[C@H]3C2)n1.
What is the InChIKey of (2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol?
The InChIKey is RYSOTQGQTLXDEE-BBWFWOEESA-N. The full InChI is InChI=1S/C22H25N5O2/c1-13-3-2-4-18(25-13)20-21(27-16-6-5-15(9-16)22(27)26-20)14-7-8-23-19(10-14)24-11-17(29)12-28/h2-4,7-8,10,15-17,28-29H,5-6,9,11-12H2,1H3,(H,23,24)/t15-,16+,17-/m0/s1.
What are the key properties of (2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol?
(2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol has a molecular weight of 391.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol is sourced from PubChem (CID 134439613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).