N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide

C25H30N4O5 — CID 46903350

IUPACN-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)c5cccnc5)ccc4O[C@H]3[C@H](CO)O2)CC1
InChIInChI=1S/C25H30N4O5/c1-28-7-9-29(10-8-28)23(31)13-18-12-20-19-11-17(27-25(32)16-3-2-6-26-14-16)4-5-21(19)34-24(20)22(15-30)33-18/h2-6,11,14,18,20,22,24,30H,7-10,12-13,15H2,1H3,(H,27,32)/t18-,20-,22-,24+/m0/s1
InChIKeyFVNUJHHWPRAKJK-UYLMIGBBSA-N
MW466.54 g/mol
LogP1.49
Rot. Bonds5

About N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide

N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide (PubChem CID 46903350) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
PubChem CID46903350
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC NameN-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)c5cccnc5)ccc4O[C@H]3[C@H](CO)O2)CC1
InChIInChI=1S/C25H30N4O5/c1-28-7-9-29(10-8-28)23(31)13-18-12-20-19-11-17(27-25(32)16-3-2-6-26-14-16)4-5-21(19)34-24(20)22(15-30)33-18/h2-6,11,14,18,20,22,24,30H,7-10,12-13,15H2,1H3,(H,27,32)/t18-,20-,22-,24+/m0/s1
InChIKeyFVNUJHHWPRAKJK-UYLMIGBBSA-N
XLogP1.49
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide (CID 46903350) is N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide is CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NC(=O)c5cccnc5)ccc4O[C@H]3[C@H](CO)O2)CC1.
What is the InChIKey of N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
The InChIKey is FVNUJHHWPRAKJK-UYLMIGBBSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-28-7-9-29(10-8-28)23(31)13-18-12-20-19-11-17(27-25(32)16-3-2-6-26-14-16)4-5-21(19)34-24(20)22(15-30)33-18/h2-6,11,14,18,20,22,24,30H,7-10,12-13,15H2,1H3,(H,27,32)/t18-,20-,22-,24+/m0/s1.
What are the key properties of N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46903350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).