N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide

C26H40N4O3 — CID 162809841

IUPACN-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
SMILESCC1CCN(C(=O)[C@@H](C)[C@@H]2CC[C@]3(C)CC[C@H](NC(=O)c4cncnc4)[C@H](C)[C@@H]3[C@H]2O)CC1
InChIInChI=1S/C26H40N4O3/c1-16-7-11-30(12-8-16)25(33)17(2)20-5-9-26(4)10-6-21(18(3)22(26)23(20)31)29-24(32)19-13-27-15-28-14-19/h13-18,20-23,31H,5-12H2,1-4H3,(H,29,32)/t17-,18-,20-,21-,22+,23-,26+/m0/s1
InChIKeyYKHMMSCJXBWYDJ-SZOALUADSA-N
MW456.63 g/mol
LogP3.29
Rot. Bonds4

About N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide

N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide (PubChem CID 162809841) has the molecular formula C26H40N4O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
PubChem CID162809841
Molecular FormulaC26H40N4O3
Molecular Weight456.63 g/mol
Exact Mass456.31
IUPAC NameN-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
SMILESCC1CCN(C(=O)[C@@H](C)[C@@H]2CC[C@]3(C)CC[C@H](NC(=O)c4cncnc4)[C@H](C)[C@@H]3[C@H]2O)CC1
InChIInChI=1S/C26H40N4O3/c1-16-7-11-30(12-8-16)25(33)17(2)20-5-9-26(4)10-6-21(18(3)22(26)23(20)31)29-24(32)19-13-27-15-28-14-19/h13-18,20-23,31H,5-12H2,1-4H3,(H,29,32)/t17-,18-,20-,21-,22+,23-,26+/m0/s1
InChIKeyYKHMMSCJXBWYDJ-SZOALUADSA-N
XLogP3.29
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide (CID 162809841) is N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide is CC1CCN(C(=O)[C@@H](C)[C@@H]2CC[C@]3(C)CC[C@H](NC(=O)c4cncnc4)[C@H](C)[C@@H]3[C@H]2O)CC1.
What is the InChIKey of N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide?
The InChIKey is YKHMMSCJXBWYDJ-SZOALUADSA-N. The full InChI is InChI=1S/C26H40N4O3/c1-16-7-11-30(12-8-16)25(33)17(2)20-5-9-26(4)10-6-21(18(3)22(26)23(20)31)29-24(32)19-13-27-15-28-14-19/h13-18,20-23,31H,5-12H2,1-4H3,(H,29,32)/t17-,18-,20-,21-,22+,23-,26+/m0/s1.
What are the key properties of N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide?
N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide has a molecular weight of 456.63 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 162809841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).