(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol

C16H23N5O — CID 56888821

IUPAC(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(c3ccc4cc[nH]c4n3)C[C@@H]2O)CC1
InChIInChI=1S/C16H23N5O/c1-19-6-8-20(9-7-19)13-10-21(11-14(13)22)15-3-2-12-4-5-17-16(12)18-15/h2-5,13-14,22H,6-11H2,1H3,(H,17,18)/t13-,14-/m0/s1
InChIKeyXACUNHPCXMYXRQ-KBPBESRZSA-N
MW301.39 g/mol
LogP0.36
Rot. Bonds2

About (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol

(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol (PubChem CID 56888821) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol
PubChem CID56888821
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(c3ccc4cc[nH]c4n3)C[C@@H]2O)CC1
InChIInChI=1S/C16H23N5O/c1-19-6-8-20(9-7-19)13-10-21(11-14(13)22)15-3-2-12-4-5-17-16(12)18-15/h2-5,13-14,22H,6-11H2,1H3,(H,17,18)/t13-,14-/m0/s1
InChIKeyXACUNHPCXMYXRQ-KBPBESRZSA-N
XLogP0.36
TPSA58.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol (CID 56888821) is (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol is CN1CCN([C@H]2CN(c3ccc4cc[nH]c4n3)C[C@@H]2O)CC1.
What is the InChIKey of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol?
The InChIKey is XACUNHPCXMYXRQ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23N5O/c1-19-6-8-20(9-7-19)13-10-21(11-14(13)22)15-3-2-12-4-5-17-16(12)18-15/h2-5,13-14,22H,6-11H2,1H3,(H,17,18)/t13-,14-/m0/s1.
What are the key properties of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol?
(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol has a molecular weight of 301.39 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol is sourced from PubChem (CID 56888821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).