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

C22H25N5O — CID 134439579

IUPAC(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(NC[C@H](C)O)c2)[C@H]2CC[C@@H]3C2)n1
InChIInChI=1S/C22H25N5O/c1-13-4-3-5-18(25-13)20-21(27-17-7-6-16(10-17)22(27)26-20)15-8-9-23-19(11-15)24-12-14(2)28/h3-5,8-9,11,14,16-17,28H,6-7,10,12H2,1-2H3,(H,23,24)/t14-,16+,17-/m0/s1
InChIKeyOJVIHUXKKQTTQR-UAGQMJEPSA-N
MW375.48 g/mol
LogP3.93
Rot. Bonds5

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

(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol (PubChem CID 134439579) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is (2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol
PubChem CID134439579
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(NC[C@H](C)O)c2)[C@H]2CC[C@@H]3C2)n1
InChIInChI=1S/C22H25N5O/c1-13-4-3-5-18(25-13)20-21(27-17-7-6-16(10-17)22(27)26-20)15-8-9-23-19(11-15)24-12-14(2)28/h3-5,8-9,11,14,16-17,28H,6-7,10,12H2,1-2H3,(H,23,24)/t14-,16+,17-/m0/s1
InChIKeyOJVIHUXKKQTTQR-UAGQMJEPSA-N
XLogP3.93
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol (CID 134439579) is (2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol is Cc1cccc(-c2nc3n(c2-c2ccnc(NC[C@H](C)O)c2)[C@H]2CC[C@@H]3C2)n1.
What is the InChIKey of (2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol?
The InChIKey is OJVIHUXKKQTTQR-UAGQMJEPSA-N. The full InChI is InChI=1S/C22H25N5O/c1-13-4-3-5-18(25-13)20-21(27-17-7-6-16(10-17)22(27)26-20)15-8-9-23-19(11-15)24-12-14(2)28/h3-5,8-9,11,14,16-17,28H,6-7,10,12H2,1-2H3,(H,23,24)/t14-,16+,17-/m0/s1.
What are the key properties of (2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol?
(2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol has a molecular weight of 375.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propan-2-ol is sourced from PubChem (CID 134439579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).